2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride

C19H30Cl3NO2 — CID 142749137

IUPAC2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H28ClNO2.2ClH/c1-2-3-4-18(19(22)23)15-7-11-17(12-8-15)21-13-14-5-9-16(20)10-6-14;;/h5-6,9-10,15,17-18,21H,2-4,7-8,11-13H2,1H3,(H,22,23);2*1H
InChIKeyUJJXAVIHAODBCU-UHFFFAOYSA-N
MW410.81 g/mol
LogP5.72
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride

2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride (PubChem CID 142749137) has the molecular formula C19H30Cl3NO2 and a molecular weight of 410.81 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride
PubChem CID142749137
Molecular FormulaC19H30Cl3NO2
Molecular Weight410.81 g/mol
Exact Mass409.13
IUPAC Name2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride
SMILESCCCCC(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H28ClNO2.2ClH/c1-2-3-4-18(19(22)23)15-7-11-17(12-8-15)21-13-14-5-9-16(20)10-6-14;;/h5-6,9-10,15,17-18,21H,2-4,7-8,11-13H2,1H3,(H,22,23);2*1H
InChIKeyUJJXAVIHAODBCU-UHFFFAOYSA-N
XLogP5.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid;hydrochloride
CID 142749278
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 142749397
1-(4-chlorophenyl)-3-cyclopropylheptadecan-2-one
CID 142784230
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
4-[(4-chlorophenyl)methylamino]-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 141320364
N-[2-(4-chlorophenyl)hexyl]cyclopropanamine
CID 79437438
2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 142749256
2-cyclohexyldecanoic acid
CID 19004831
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
(3R)-3-[(4-chlorophenyl)methylamino]piperidine-1-carboxylic acid
CID 68661601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride (CID 142749137) is 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride is CCCCC(C(=O)O)C1CCC(NCc2ccc(Cl)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride?
The InChIKey is UJJXAVIHAODBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO2.2ClH/c1-2-3-4-18(19(22)23)15-7-11-17(12-8-15)21-13-14-5-9-16(20)10-6-14;;/h5-6,9-10,15,17-18,21H,2-4,7-8,11-13H2,1H3,(H,22,23);2*1H.
What are the key properties of 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride?
2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride has a molecular weight of 410.81 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methylamino]cyclohexyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).