3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline

C14H20N6 — CID 21156822

IUPAC3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline
SMILESNc1cccc(-n2nnnc2CC2CCCNCC2)c1
InChIInChI=1S/C14H20N6/c15-12-4-1-5-13(10-12)20-14(17-18-19-20)9-11-3-2-7-16-8-6-11/h1,4-5,10-11,16H,2-3,6-9,15H2
InChIKeyYKXAEFNJXLTVMC-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.18
Rot. Bonds3

About 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline

3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline (PubChem CID 21156822) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline.

Molecular Properties

Compound Name3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline
PubChem CID21156822
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC Name3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline
SMILESNc1cccc(-n2nnnc2CC2CCCNCC2)c1
InChIInChI=1S/C14H20N6/c15-12-4-1-5-13(10-12)20-14(17-18-19-20)9-11-3-2-7-16-8-6-11/h1,4-5,10-11,16H,2-3,6-9,15H2
InChIKeyYKXAEFNJXLTVMC-UHFFFAOYSA-N
XLogP1.18
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5-ethyltetrazol-1-yl)aniline
CID 43424026
4-[(1-benzyltetrazol-5-yl)methyl]piperidine
CID 84709168
3-(piperidin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117143951
3-[(1-phenyltetrazol-5-yl)methoxy]aniline
CID 61035872
3-(1,4-diazepan-1-yl)aniline
CID 22478590
3-(piperidin-4-ylmethoxy)aniline
CID 89233329
3-(azepan-4-ylmethyl)phenol
CID 83261812
4-[(4,6-dimethylpyrimidin-2-yl)methyl]azepane
CID 84685067
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
3-[5-[[cyclohexyl(methyl)amino]methyl]tetrazol-1-yl]benzonitrile
CID 175996234
3-(azepan-4-ylmethyl)-N,N-dimethylaniline
CID 84696125

Frequently Asked Questions

What is the IUPAC name of 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline?
The IUPAC name of 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline (CID 21156822) is 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline.
What is the SMILES notation for 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline?
The canonical SMILES for 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline is Nc1cccc(-n2nnnc2CC2CCCNCC2)c1.
What is the InChIKey of 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline?
The InChIKey is YKXAEFNJXLTVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c15-12-4-1-5-13(10-12)20-14(17-18-19-20)9-11-3-2-7-16-8-6-11/h1,4-5,10-11,16H,2-3,6-9,15H2.
What are the key properties of 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline?
3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline has a molecular weight of 272.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azepan-4-ylmethyl)tetrazol-1-yl]aniline is sourced from PubChem (CID 21156822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).