3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine

C16H22N4 — CID 64518980

IUPAC3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESCc1cccc(C2CC(NCCCc3ncn[nH]3)C2)c1
InChIInChI=1S/C16H22N4/c1-12-4-2-5-13(8-12)14-9-15(10-14)17-7-3-6-16-18-11-19-20-16/h2,4-5,8,11,14-15,17H,3,6-7,9-10H2,1H3,(H,18,19,20)
InChIKeyOGVDBECXVJZDNJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.58
Rot. Bonds6

About 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine

3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (PubChem CID 64518980) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
PubChem CID64518980
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
SMILESCc1cccc(C2CC(NCCCc3ncn[nH]3)C2)c1
InChIInChI=1S/C16H22N4/c1-12-4-2-5-13(8-12)14-9-15(10-14)17-7-3-6-16-18-11-19-20-16/h2,4-5,8,11,14-15,17H,3,6-7,9-10H2,1H3,(H,18,19,20)
InChIKeyOGVDBECXVJZDNJ-UHFFFAOYSA-N
XLogP2.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 64548273
3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
3-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine
CID 103561977
3-(3-methylphenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclobutan-1-amine
CID 106395110
3-(3-methylphenyl)-N-(5,5,5-trifluoropentyl)cyclobutan-1-amine
CID 115517006
N-(5-methoxypentyl)-3-(3-methylphenyl)cyclobutan-1-amine
CID 104530006
N-ethyl-3-(3-methylphenyl)cyclobutan-1-amine
CID 43632481
3-(3-methylphenyl)-N-(3-propan-2-yloxypropyl)cyclobutan-1-amine
CID 43634799
3-(3-methylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]cyclobutan-1-amine
CID 106396532
3-(3-methylphenyl)-N-(4-propan-2-yloxybutyl)cyclobutan-1-amine
CID 104530614
N-[2-(1-methylimidazol-2-yl)ethyl]-3-(3-methylphenyl)cyclobutan-1-amine
CID 61211081
N-[(3-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64545977

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The IUPAC name of 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine (CID 64518980) is 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The canonical SMILES for 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is Cc1cccc(C2CC(NCCCc3ncn[nH]3)C2)c1.
What is the InChIKey of 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
The InChIKey is OGVDBECXVJZDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-4-2-5-13(8-12)14-9-15(10-14)17-7-3-6-16-18-11-19-20-16/h2,4-5,8,11,14-15,17H,3,6-7,9-10H2,1H3,(H,18,19,20).
What are the key properties of 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine?
3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine has a molecular weight of 270.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclobutan-1-amine is sourced from PubChem (CID 64518980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).