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Chemical ID: 4952114
Chemical ID:
4952114
Name [?]:
1-(4-bromophenyl)-2-diethylamino-ethanol
SMILES [?]:
CCN(CC)CC(c1ccc(cc1)Br)O
InChi [?]:
InChI=1/C12H18BrNO/c1-3-14(4-2)9-12(15)10-5-7-11(13)8-6-10/h5-8,12,15H,3-4,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,9,13,10,12,6,8,11,7,14,3,15/E:(1,2)(3,4)(5,6)(7,8)/rA:15cCCNCCCCCCCCCCBrO/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;s7;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18BrNO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.14959 |
Area: | 423.908 |
Solvation: | -2.44811 |
Coulombic: | -23.3265 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.181 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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