1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine

C15H21ClN4 — CID 70709825

IUPAC1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine
SMILESCn1nc(CN2CCCCC(N)C2)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN4/c1-19-14-7-4-6-12(16)15(14)13(18-19)10-20-8-3-2-5-11(17)9-20/h4,6-7,11H,2-3,5,8-10,17H2,1H3
InChIKeyVZTIKWCCNVZKJY-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.54
Rot. Bonds2

About 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine

1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine (PubChem CID 70709825) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine
PubChem CID70709825
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC Name1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine
SMILESCn1nc(CN2CCCCC(N)C2)c2c(Cl)cccc21
InChIInChI=1S/C15H21ClN4/c1-19-14-7-4-6-12(16)15(14)13(18-19)10-20-8-3-2-5-11(17)9-20/h4,6-7,11H,2-3,5,8-10,17H2,1H3
InChIKeyVZTIKWCCNVZKJY-UHFFFAOYSA-N
XLogP2.54
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine?
The IUPAC name of 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine (CID 70709825) is 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine.
What is the SMILES notation for 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine?
The canonical SMILES for 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine is Cn1nc(CN2CCCCC(N)C2)c2c(Cl)cccc21.
What is the InChIKey of 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine?
The InChIKey is VZTIKWCCNVZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-19-14-7-4-6-12(16)15(14)13(18-19)10-20-8-3-2-5-11(17)9-20/h4,6-7,11H,2-3,5,8-10,17H2,1H3.
What are the key properties of 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine?
1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine has a molecular weight of 292.81 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylindazol-3-yl)methyl]azepan-3-amine is sourced from PubChem (CID 70709825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).