2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H22N4 — CID 19369348

IUPAC2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCNCc2ccccn2)CCCC1
InChIInChI=1S/C14H22N4/c15-14-7-2-1-5-12(18-14)8-10-16-11-13-6-3-4-9-17-13/h3-4,6,9,12,16H,1-2,5,7-8,10-11H2,(H2,15,18)
InChIKeyKHISBUPYGZZIDB-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.86
Rot. Bonds5

About 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19369348) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19369348
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCNCc2ccccn2)CCCC1
InChIInChI=1S/C14H22N4/c15-14-7-2-1-5-12(18-14)8-10-16-11-13-6-3-4-9-17-13/h3-4,6,9,12,16H,1-2,5,7-8,10-11H2,(H2,15,18)
InChIKeyKHISBUPYGZZIDB-UHFFFAOYSA-N
XLogP1.86
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
3-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)propan-1-amine
CID 65164038
4-(oxan-4-yl)-N-(pyridin-2-ylmethyl)butan-1-amine
CID 114190984
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 62561399
2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 15406765
trans-(1S,2S)-2-N-(pyridin-2-ylmethyl)-1-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]cyclohexane-1,2-diamine
CID 59989995
trans-(1R,2R)-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 25052289
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 102728609
ethanamine;N-(pyridin-2-ylmethyl)propan-1-amine
CID 144892285
2-(4-methylazepan-1-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63626313
2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369259
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 66370631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19369348) is 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(CCNCc2ccccn2)CCCC1.
What is the InChIKey of 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KHISBUPYGZZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c15-14-7-2-1-5-12(18-14)8-10-16-11-13-6-3-4-9-17-13/h3-4,6,9,12,16H,1-2,5,7-8,10-11H2,(H2,15,18).
What are the key properties of 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 246.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19369348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).