N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride

C23H35Cl2N — CID 6439330

IUPACN-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride
SMILESCCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1.Cl
InChIInChI=1S/C23H34ClN.ClH/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20;/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3;1H/b10-9-;
InChIKeyHKHPCMBPASXYGP-KVVVOXFISA-N
MW396.45 g/mol
LogP7.48
Rot. Bonds6

About N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride

N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride (PubChem CID 6439330) has the molecular formula C23H35Cl2N and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride.

Molecular Properties

Compound NameN-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride
PubChem CID6439330
Molecular FormulaC23H35Cl2N
Molecular Weight396.45 g/mol
Exact Mass395.21
IUPAC NameN-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride
SMILESCCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1.Cl
InChIInChI=1S/C23H34ClN.ClH/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20;/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3;1H/b10-9-;
InChIKeyHKHPCMBPASXYGP-KVVVOXFISA-N
XLogP7.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride?
The IUPAC name of N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride (CID 6439330) is N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride.
What is the SMILES notation for N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride?
The canonical SMILES for N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride is CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1.Cl.
What is the InChIKey of N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride?
The InChIKey is HKHPCMBPASXYGP-KVVVOXFISA-N. The full InChI is InChI=1S/C23H34ClN.ClH/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20;/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3;1H/b10-9-;.
What are the key properties of N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride?
N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride has a molecular weight of 396.45 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]-N-ethylcyclohexanamine;hydrochloride is sourced from PubChem (CID 6439330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).