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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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).