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Chemical ID: 5031567
Chemical ID:
5031567
Name [?]:
1-chloro-3-(ethyl-(m-tolyl)amino)-propan-2-ol
SMILES [?]:
CCN(CC(CCl)O)c1cccc(c1)C
InChi [?]:
InChI=1/C12H18ClNO/c1-3-14(9-12(15)8-13)11-6-4-5-10(2)7-11/h4-7,12,15H,3,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,11,12,10,14,6,4,13,9,5,7,3,8/rA:15cCCNCCCClOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;s3;s9;d10;s11;d12;d9s13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18ClNO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.35572 |
Area: | 418.565 |
Solvation: | -3.10841 |
Coulombic: | -23.692 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 227.73 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.18 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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