[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine

C14H19N5 — CID 103205238

IUPAC[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1c1nnc2ccccc2n1
InChIInChI=1S/C14H19N5/c15-10-11-6-2-1-5-9-19(11)14-16-12-7-3-4-8-13(12)17-18-14/h3-4,7-8,11H,1-2,5-6,9-10,15H2
InChIKeyKZCOAHMDNMXDHF-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.73
Rot. Bonds2

About [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine

[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine (PubChem CID 103205238) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine
PubChem CID103205238
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1c1nnc2ccccc2n1
InChIInChI=1S/C14H19N5/c15-10-11-6-2-1-5-9-19(11)14-16-12-7-3-4-8-13(12)17-18-14/h3-4,7-8,11H,1-2,5-6,9-10,15H2
InChIKeyKZCOAHMDNMXDHF-UHFFFAOYSA-N
XLogP1.73
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899
[1-(3-methylquinolin-2-yl)azepan-2-yl]methanamine
CID 116640310
[1-(5-phenylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 103279108
[1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71639684
(1-pyridin-4-ylazepan-2-yl)methanamine
CID 116640201
[1-(1H-benzimidazol-2-yl)pyrrolidin-2-yl]methanamine
CID 62593155
[1-(4-cyclohexylpyrimidin-2-yl)piperidin-2-yl]methanamine
CID 103279135
(1-isoquinolin-1-ylazepan-2-yl)methanamine
CID 116640341
[1-(1,2,4-triazin-3-yl)piperidin-2-yl]methanamine
CID 83830456
[(2R)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methanamine
CID 97165385
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 16643268
[1-(1,2,4-benzotriazin-3-yl)-5-methylpyrrolidin-3-yl]methanamine
CID 103204767

Frequently Asked Questions

What is the IUPAC name of [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine?
The IUPAC name of [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine (CID 103205238) is [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine is NCC1CCCCCN1c1nnc2ccccc2n1.
What is the InChIKey of [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine?
The InChIKey is KZCOAHMDNMXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c15-10-11-6-2-1-5-9-19(11)14-16-12-7-3-4-8-13(12)17-18-14/h3-4,7-8,11H,1-2,5-6,9-10,15H2.
What are the key properties of [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine?
[1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine has a molecular weight of 257.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,4-benzotriazin-3-yl)azepan-2-yl]methanamine is sourced from PubChem (CID 103205238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).