N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine

C13H17ClN6 — CID 103981190

IUPACN-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine
SMILESClc1ccc(-n2cnnn2)cc1NC1CCCNCC1
InChIInChI=1S/C13H17ClN6/c14-12-4-3-11(20-9-16-18-19-20)8-13(12)17-10-2-1-6-15-7-5-10/h3-4,8-10,15,17H,1-2,5-7H2
InChIKeySBCYTAOHIPLTCE-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.87
Rot. Bonds3

About N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine

N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine (PubChem CID 103981190) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine
PubChem CID103981190
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC NameN-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine
SMILESClc1ccc(-n2cnnn2)cc1NC1CCCNCC1
InChIInChI=1S/C13H17ClN6/c14-12-4-3-11(20-9-16-18-19-20)8-13(12)17-10-2-1-6-15-7-5-10/h3-4,8-10,15,17H,1-2,5-7H2
InChIKeySBCYTAOHIPLTCE-UHFFFAOYSA-N
XLogP1.87
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-5-(tetrazol-1-yl)anilino]cyclohexan-1-ol
CID 106593857
2-chloro-N-(3-methylcyclohexyl)-5-(tetrazol-1-yl)aniline
CID 43697984
N-[2-chloro-5-(tetrazol-1-yl)phenyl]-1-ethylpiperidin-4-amine
CID 43697974
2-chloro-N-(cyclopentylmethyl)-5-(tetrazol-1-yl)aniline
CID 62072086
2-chloro-N-(3-methylbutan-2-yl)-5-(tetrazol-1-yl)aniline
CID 43698130
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]oxan-4-amine
CID 54864011
N-piperidin-4-yl-4-(tetrazol-1-yl)benzamide
CID 43603117
4-(azepan-4-ylamino)-3-chlorobenzamide
CID 23068137
N-(5-bromo-2-chlorophenyl)piperidin-3-amine
CID 62913938
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)azepan-4-amine
CID 103981021
2-chloro-N-[(4-chlorophenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43697927
N-(3,4-dimethylcyclohexyl)-2-methyl-5-(tetrazol-1-yl)aniline
CID 64732994

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine?
The IUPAC name of N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine (CID 103981190) is N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine.
What is the SMILES notation for N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine?
The canonical SMILES for N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine is Clc1ccc(-n2cnnn2)cc1NC1CCCNCC1.
What is the InChIKey of N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine?
The InChIKey is SBCYTAOHIPLTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c14-12-4-3-11(20-9-16-18-19-20)8-13(12)17-10-2-1-6-15-7-5-10/h3-4,8-10,15,17H,1-2,5-7H2.
What are the key properties of N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine?
N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine has a molecular weight of 292.77 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(tetrazol-1-yl)phenyl]azepan-4-amine is sourced from PubChem (CID 103981190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).