N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride

C20H28ClN3 — CID 129004801

IUPACN-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
SMILESCc1cccc(CN(Cc2ccccn2)C2CCCNCC2)c1.Cl
InChIInChI=1S/C20H27N3.ClH/c1-17-6-4-7-18(14-17)15-23(16-19-8-2-3-12-22-19)20-9-5-11-21-13-10-20;/h2-4,6-8,12,14,20-21H,5,9-11,13,15-16H2,1H3;1H
InChIKeyJPEIAHAGOSUCDS-UHFFFAOYSA-N
MW345.92 g/mol
LogP3.96
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride

N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride (PubChem CID 129004801) has the molecular formula C20H28ClN3 and a molecular weight of 345.92 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
PubChem CID129004801
Molecular FormulaC20H28ClN3
Molecular Weight345.92 g/mol
Exact Mass345.20
IUPAC NameN-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
SMILESCc1cccc(CN(Cc2ccccn2)C2CCCNCC2)c1.Cl
InChIInChI=1S/C20H27N3.ClH/c1-17-6-4-7-18(14-17)15-23(16-19-8-2-3-12-22-19)20-9-5-11-21-13-10-20;/h2-4,6-8,12,14,20-21H,5,9-11,13,15-16H2,1H3;1H
InChIKeyJPEIAHAGOSUCDS-UHFFFAOYSA-N
XLogP3.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844899
2-[[azepan-4-yl(pyridin-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol;hydrochloride
CID 129002660
N-(1,3-oxazol-4-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 120844902
(4R)-N-(1,2-oxazol-3-ylmethyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129323625
(4R)-N-[(2,5-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129475727
N-ethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 60806467
N-[(2-propan-2-ylpyrazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844953
N-benzyl-N-(pyridin-2-ylmethyl)cyclohexanamine
CID 71881409
(4R)-N-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129332327
2-[azepan-4-yl(pyridin-2-ylmethyl)amino]-N,N-diethylacetamide
CID 120869661
N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride
CID 120844959
N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 128967835

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The IUPAC name of N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride (CID 129004801) is N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The canonical SMILES for N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride is Cc1cccc(CN(Cc2ccccn2)C2CCCNCC2)c1.Cl.
What is the InChIKey of N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The InChIKey is JPEIAHAGOSUCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.ClH/c1-17-6-4-7-18(14-17)15-23(16-19-8-2-3-12-22-19)20-9-5-11-21-13-10-20;/h2-4,6-8,12,14,20-21H,5,9-11,13,15-16H2,1H3;1H.
What are the key properties of N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride has a molecular weight of 345.92 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride is sourced from PubChem (CID 129004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).