(1-isoquinolin-1-ylazepan-2-yl)methanamine

C16H21N3 — CID 116640341

IUPAC(1-isoquinolin-1-ylazepan-2-yl)methanamine
SMILESNCC1CCCCCN1c1nccc2ccccc12
InChIInChI=1S/C16H21N3/c17-12-14-7-2-1-5-11-19(14)16-15-8-4-3-6-13(15)9-10-18-16/h3-4,6,8-10,14H,1-2,5,7,11-12,17H2
InChIKeyAKTBFBQVKPPKOX-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.94
Rot. Bonds2

About (1-isoquinolin-1-ylazepan-2-yl)methanamine

(1-isoquinolin-1-ylazepan-2-yl)methanamine (PubChem CID 116640341) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is (1-isoquinolin-1-ylazepan-2-yl)methanamine.

Molecular Properties

Compound Name(1-isoquinolin-1-ylazepan-2-yl)methanamine
PubChem CID116640341
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name(1-isoquinolin-1-ylazepan-2-yl)methanamine
SMILESNCC1CCCCCN1c1nccc2ccccc12
InChIInChI=1S/C16H21N3/c17-12-14-7-2-1-5-11-19(14)16-15-8-4-3-6-13(15)9-10-18-16/h3-4,6,8-10,14H,1-2,5,7,11-12,17H2
InChIKeyAKTBFBQVKPPKOX-UHFFFAOYSA-N
XLogP2.94
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-chloro-2-pyridinyl)azepan-2-yl]methanamine
CID 116640243
[1-(5-methoxyisoquinolin-1-yl)pyrrolidin-2-yl]methanamine
CID 106540997
[1-(1,2-benzothiazol-3-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71644476
[1-(3-methylquinolin-2-yl)azepan-2-yl]methanamine
CID 116640310
(1-thieno[3,2-c]pyridin-4-ylpyrrolidin-2-yl)methanamine
CID 62592284
4-[2-(aminomethyl)piperidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64830681
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
[(2S)-1-(3-phenyl-2-pyridinyl)pyrrolidin-2-yl]methanamine
CID 58067642
[1-(4-cyclohexylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 103279135
1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
CID 107070279
[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899
[(2R)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methanamine
CID 97165385

Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-1-ylazepan-2-yl)methanamine?
The IUPAC name of (1-isoquinolin-1-ylazepan-2-yl)methanamine (CID 116640341) is (1-isoquinolin-1-ylazepan-2-yl)methanamine.
What is the SMILES notation for (1-isoquinolin-1-ylazepan-2-yl)methanamine?
The canonical SMILES for (1-isoquinolin-1-ylazepan-2-yl)methanamine is NCC1CCCCCN1c1nccc2ccccc12.
What is the InChIKey of (1-isoquinolin-1-ylazepan-2-yl)methanamine?
The InChIKey is AKTBFBQVKPPKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c17-12-14-7-2-1-5-11-19(14)16-15-8-4-3-6-13(15)9-10-18-16/h3-4,6,8-10,14H,1-2,5,7,11-12,17H2.
What are the key properties of (1-isoquinolin-1-ylazepan-2-yl)methanamine?
(1-isoquinolin-1-ylazepan-2-yl)methanamine has a molecular weight of 255.37 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-1-ylazepan-2-yl)methanamine is sourced from PubChem (CID 116640341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).