N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C16H30N4 — CID 104575127

IUPACN-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(C)(C)C1CCC(CNCCCc2ncn[nH]2)CC1
InChIInChI=1S/C16H30N4/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15-18-12-19-20-15/h12-14,17H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyJUGAQOQAMDBDAD-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.18
Rot. Bonds6

About N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 104575127) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID104575127
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESCC(C)(C)C1CCC(CNCCCc2ncn[nH]2)CC1
InChIInChI=1S/C16H30N4/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15-18-12-19-20-15/h12-14,17H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyJUGAQOQAMDBDAD-UHFFFAOYSA-N
XLogP3.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.18
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

N-(oxan-4-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546747
2-cyclopropyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]propanoic acid
CID 64532353
2-(cyclopropylmethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64532137
4-butyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexane-1-carboxamide
CID 64547266
2-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)propylamino]methyl]butan-1-ol
CID 81419852
6-[(4-tert-butylcyclohexyl)methylamino]hexan-1-ol
CID 107849266
2-amino-2-cyclopropyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64532140
N-[(4-tert-butylcyclohexyl)methyl]propan-1-amine
CID 63506241
2-cyclobutyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725330
3,5-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]cyclohexan-1-amine
CID 64750854
2-(5-bromothiophen-2-yl)-N-[(4-tert-butylcyclohexyl)methyl]ethanamine
CID 106042535
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 104575127) is N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is CC(C)(C)C1CCC(CNCCCc2ncn[nH]2)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is JUGAQOQAMDBDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-16(2,3)14-8-6-13(7-9-14)11-17-10-4-5-15-18-12-19-20-15/h12-14,17H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 278.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 104575127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).