N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride

C16H26Cl2N2 — CID 120844817

IUPACN-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc(C)c(Cl)c1)C1CCCNCC1.Cl
InChIInChI=1S/C16H25ClN2.ClH/c1-3-19(15-5-4-9-18-10-8-15)12-14-7-6-13(2)16(17)11-14;/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3;1H
InChIKeyKGBZZIPSRXRIQS-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.03
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride

N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride (PubChem CID 120844817) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
PubChem CID120844817
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
SMILESCCN(Cc1ccc(C)c(Cl)c1)C1CCCNCC1.Cl
InChIInChI=1S/C16H25ClN2.ClH/c1-3-19(15-5-4-9-18-10-8-15)12-14-7-6-13(2)16(17)11-14;/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3;1H
InChIKeyKGBZZIPSRXRIQS-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
N-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[(3-chloro-4-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 106817825
N-[[4-(difluoromethyl)phenyl]methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844771
N-[(3,4-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806819
N-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 55244427
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
CID 120844863
N-(cyclopropylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624329
4-[[ethyl(piperidin-3-yl)amino]methyl]phenol
CID 63643977
N-(cyclohexylmethyl)-N-[(3,4-dichlorophenyl)methyl]piperidin-4-amine
CID 58624330
N-[(2,6-dichlorophenyl)methyl]-N-ethylpiperidin-3-amine
CID 63643457
(4S)-N-[(4-chloro-2-methylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)azepan-4-amine
CID 129342761

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride (CID 120844817) is N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride is CCN(Cc1ccc(C)c(Cl)c1)C1CCCNCC1.Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
The InChIKey is KGBZZIPSRXRIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2.ClH/c1-3-19(15-5-4-9-18-10-8-15)12-14-7-6-13(2)16(17)11-14;/h6-7,11,15,18H,3-5,8-10,12H2,1-2H3;1H.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride?
N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride has a molecular weight of 317.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-N-ethylazepan-4-amine;hydrochloride is sourced from PubChem (CID 120844817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).