Chemical ID: 4180271

CCNCC(COc1cc(c(c(c1)C)Cl)C)O
Chemical ID:
4180271
Name [?]:
1-(4-chloro-3,5-dimethyl-phenoxy)-3-ethylamino-propan-2-ol
SMILES [?]:
CCNCC(COc1cc(c(c(c1)C)Cl)C)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-4-15-7-11(16)8-17-12-5-9(2)13(14)10(3)6-12/h5-6,11,15-16H,4,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,16,2,13,9,4,6,12,10,5,8,11,15,3,17,7/E:(2,3)(5,6)(9,10)/rA:17cCCNCCCOCCCCCCCClCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s10;s5;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20ClNO2
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:7.49382
Area:470.759
Solvation:-4.27516
Coulombic:-32.9721
Bond Count [?]
All:17
Single:14
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:257.756
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.38
LogP (Chemaxon):2.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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