[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine

C12H18ClN3 — CID 116640243

IUPAC[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1c1ncccc1Cl
InChIInChI=1S/C12H18ClN3/c13-11-6-4-7-15-12(11)16-8-3-1-2-5-10(16)9-14/h4,6-7,10H,1-3,5,8-9,14H2
InChIKeyCDOQXYLXKFIFMV-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.44
Rot. Bonds2

About [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine

[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine (PubChem CID 116640243) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine
PubChem CID116640243
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1c1ncccc1Cl
InChIInChI=1S/C12H18ClN3/c13-11-6-4-7-15-12(11)16-8-3-1-2-5-10(16)9-14/h4,6-7,10H,1-3,5,8-9,14H2
InChIKeyCDOQXYLXKFIFMV-UHFFFAOYSA-N
XLogP2.44
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
[(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidin-2-yl]methanamine
CID 58067642
[1-[3-(aminomethyl)-2-pyridinyl]piperidin-2-yl]methanol
CID 61407036
[1-(3-propoxy-2-pyridinyl)pyrrolidin-2-yl]methanamine
CID 113371134
[1-(3-amino-2-pyridinyl)piperidin-2-yl]methanol
CID 61406906
[(2R)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methanamine
CID 97165385
(1-pyridin-4-ylazepan-2-yl)methanamine
CID 116640201
2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]pyridin-3-ol
CID 97169524
2-[2-(aminomethyl)pyrrolidin-1-yl]-3-chloropyridine-4-carbonitrile
CID 107061376
[1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-2-yl]methanamine
CID 91812133
3-bromo-2-[2-(2-bromoethyl)piperidin-1-yl]pyridine
CID 80662154
[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine?
The IUPAC name of [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine (CID 116640243) is [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine is NCC1CCCCCN1c1ncccc1Cl.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine?
The InChIKey is CDOQXYLXKFIFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c13-11-6-4-7-15-12(11)16-8-3-1-2-5-10(16)9-14/h4,6-7,10H,1-3,5,8-9,14H2.
What are the key properties of [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine?
[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine has a molecular weight of 239.75 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine is sourced from PubChem (CID 116640243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).