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

C13H19N3 — CID 79508337

IUPACN-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1cccnc1
InChIInChI=1S/C13H19N3/c1-11(12-6-5-8-14-10-12)16-13-7-3-2-4-9-15-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyITCDEKHGHCCNCU-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.70
Rot. Bonds2

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

N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508337) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508337
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC NameN-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1cccnc1
InChIInChI=1S/C13H19N3/c1-11(12-6-5-8-14-10-12)16-13-7-3-2-4-9-15-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,15,16)
InChIKeyITCDEKHGHCCNCU-UHFFFAOYSA-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

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508036
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81370327
N-(1-thiophen-3-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508912
N-[(1S)-1-pyridin-3-ylethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 81338107
N-(1-pyridin-3-ylethyl)cyclododecanamine
CID 43079395
N-[(1S)-1-pyridin-3-ylethyl]cycloheptanamine
CID 28646604
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81397062
3,6-dichloro-N-(1-pyridin-3-ylethyl)-1,2,4-triazin-5-amine
CID 81036306
N-[(1S)-1-pyridin-3-ylethyl]cyclopropanamine
CID 26385082
N-[(1R)-1-pyridin-3-ylethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 94878018

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508337) is N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(NC1=NCCCCC1)c1cccnc1.
What is the InChIKey of N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ITCDEKHGHCCNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11(12-6-5-8-14-10-12)16-13-7-3-2-4-9-15-13/h5-6,8,10-11H,2-4,7,9H2,1H3,(H,15,16).
What are the key properties of N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(1-pyridin-3-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-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).