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Chemical ID: 7107783
Chemical ID:
7107783
Name [?]:
2-[(3-bromophenyl)methylamino]butan-1-ol
SMILES [?]:
CCC(CO)NCc1cccc(c1)Br
InChi [?]:
InChI=1/C11H16BrNO/c1-2-11(8-14)13-7-9-4-3-5-10(12)6-9/h3-6,11,13-14H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,9,11,13,7,4,8,12,3,14,6,5/rA:14cCCCCONCCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H16BrNO |
All Atoms: | 30 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.47012 |
Area: | 405.654 |
Solvation: | -2.67122 |
Coulombic: | -26.5674 |
Bond Count [?]
All: | 14 |
Single: | 11 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 258.155 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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