N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H19N3 — CID 81401524

IUPACN-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1ccccn1
InChIInChI=1S/C13H19N3/c1-11(12-7-4-6-9-14-12)16-13-8-3-2-5-10-15-13/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLXPHGYSQMLQVAD-NSHDSACASA-N
MW217.32 g/mol
LogP2.70
Rot. Bonds2

About N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81401524) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81401524
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@H](NC1=NCCCCC1)c1ccccn1
InChIInChI=1S/C13H19N3/c1-11(12-7-4-6-9-14-12)16-13-8-3-2-5-10-15-13/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyLXPHGYSQMLQVAD-NSHDSACASA-N
XLogP2.70
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-(2-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81374246
N-[(1S)-1-pyridin-4-ylethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81406115
N-[(1S)-1-(furan-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81399512
N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19771585
N-[(1S)-1-pyridin-2-ylethyl]cycloheptanamine
CID 28647798
N-[(1S)-1-pyridin-2-ylethyl]cyclododecanamine
CID 29052683
N-(1-pyridin-2-ylethyl)cyclooctanamine
CID 43178142
N-(1-dibenzothiophen-4-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 21395154
N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 13012151
4-(1-pyridin-2-ylethylamino)phenol
CID 43742707
4-chloro-N-(1-pyridin-2-ylethyl)aniline
CID 43194293
3,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43195401

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81401524) is N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C[C@H](NC1=NCCCCC1)c1ccccn1.
What is the InChIKey of N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is LXPHGYSQMLQVAD-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3/c1-11(12-7-4-6-9-14-12)16-13-8-3-2-5-10-15-13/h4,6-7,9,11H,2-3,5,8,10H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 217.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-pyridin-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81401524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).