N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride

C18H32ClN3 — CID 120844899

IUPACN-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
SMILESCC(C)(C)CCN(Cc1ccccn1)C1CCCNCC1.Cl
InChIInChI=1S/C18H31N3.ClH/c1-18(2,3)10-14-21(15-16-7-4-5-12-20-16)17-8-6-11-19-13-9-17;/h4-5,7,12,17,19H,6,8-11,13-15H2,1-3H3;1H
InChIKeyKRYZQFRBHMIHIV-UHFFFAOYSA-N
MW325.93 g/mol
LogP3.88
Rot. Bonds5

About N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride

N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride (PubChem CID 120844899) has the molecular formula C18H32ClN3 and a molecular weight of 325.93 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
PubChem CID120844899
Molecular FormulaC18H32ClN3
Molecular Weight325.93 g/mol
Exact Mass325.23
IUPAC NameN-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
SMILESCC(C)(C)CCN(Cc1ccccn1)C1CCCNCC1.Cl
InChIInChI=1S/C18H31N3.ClH/c1-18(2,3)10-14-21(15-16-7-4-5-12-20-16)17-8-6-11-19-13-9-17;/h4-5,7,12,17,19H,6,8-11,13-15H2,1-3H3;1H
InChIKeyKRYZQFRBHMIHIV-UHFFFAOYSA-N
XLogP3.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.93
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 128967835
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
N-ethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 60806467
N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 129004801
N-[(2-propan-2-ylpyrazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844953
N-(pyridin-2-ylmethyl)-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]azepan-4-amine;hydrochloride
CID 120844959
2-[azepan-4-yl(pyridin-2-ylmethyl)amino]-N,N-diethylacetamide
CID 120869661
2-[[azepan-4-yl(pyridin-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol;hydrochloride
CID 129002660
(4R)-N-[(2,5-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129475727
(4R)-N-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129332327
N-[(4S)-azepan-4-yl]-3-pyridin-2-yl-N-(pyridin-2-ylmethyl)propanamide
CID 129398997

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The IUPAC name of N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride (CID 120844899) is N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The canonical SMILES for N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride is CC(C)(C)CCN(Cc1ccccn1)C1CCCNCC1.Cl.
What is the InChIKey of N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
The InChIKey is KRYZQFRBHMIHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3.ClH/c1-18(2,3)10-14-21(15-16-7-4-5-12-20-16)17-8-6-11-19-13-9-17;/h4-5,7,12,17,19H,6,8-11,13-15H2,1-3H3;1H.
What are the key properties of N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride?
N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride has a molecular weight of 325.93 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride is sourced from PubChem (CID 120844899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).