N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine

C18H31N3O — CID 128967835

IUPACN-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCC(C)OCCCN(Cc1ccccn1)C1CCCNCC1
InChIInChI=1S/C18H31N3O/c1-16(2)22-14-6-13-21(15-17-7-3-4-11-20-17)18-8-5-10-19-12-9-18/h3-4,7,11,16,18-19H,5-6,8-10,12-15H2,1-2H3
InChIKeyTWNRRSRBQMACFQ-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.84
Rot. Bonds8

About N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine

N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine (PubChem CID 128967835) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
PubChem CID128967835
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine
SMILESCC(C)OCCCN(Cc1ccccn1)C1CCCNCC1
InChIInChI=1S/C18H31N3O/c1-16(2)22-14-6-13-21(15-17-7-3-4-11-20-17)18-8-5-10-19-12-9-18/h3-4,7,11,16,18-19H,5-6,8-10,12-15H2,1-2H3
InChIKeyTWNRRSRBQMACFQ-UHFFFAOYSA-N
XLogP2.84
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutyl)-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844899
N-ethyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 60806467
(4R)-N-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129332327
N-[(2-propan-2-ylpyrazol-3-yl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 120844953
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
2-[azepan-4-yl(pyridin-2-ylmethyl)amino]-N,N-diethylacetamide
CID 120869661
N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine;hydrochloride
CID 129004801
N'-cyclopentyl-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 43137570
(4R)-N-[(2,5-difluorophenyl)methyl]-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 129475727
2-[[azepan-4-yl(pyridin-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol;hydrochloride
CID 129002660
N-(azepan-4-yl)-3-piperidin-3-yl-N-(pyridin-2-ylmethyl)butanamide
CID 122081130

Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The IUPAC name of N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine (CID 128967835) is N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine is CC(C)OCCCN(Cc1ccccn1)C1CCCNCC1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
The InChIKey is TWNRRSRBQMACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-16(2)22-14-6-13-21(15-17-7-3-4-11-20-17)18-8-5-10-19-12-9-18/h3-4,7,11,16,18-19H,5-6,8-10,12-15H2,1-2H3.
What are the key properties of N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine?
N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine has a molecular weight of 305.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-N-(pyridin-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 128967835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).