N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine

C16H22N4O — CID 62017814

IUPACN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1Cn1nc(C)nc1C
InChIInChI=1S/C16H22N4O/c1-11-18-12(2)20(19-11)10-14-8-13(4-7-16(14)21-3)9-17-15-5-6-15/h4,7-8,15,17H,5-6,9-10H2,1-3H3
InChIKeyZFQHPCSYIDEBET-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.20
Rot. Bonds6

About N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine

N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 62017814) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
PubChem CID62017814
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1ccc(CNC2CC2)cc1Cn1nc(C)nc1C
InChIInChI=1S/C16H22N4O/c1-11-18-12(2)20(19-11)10-14-8-13(4-7-16(14)21-3)9-17-15-5-6-15/h4,7-8,15,17H,5-6,9-10H2,1-3H3
InChIKeyZFQHPCSYIDEBET-UHFFFAOYSA-N
XLogP2.20
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Analyze N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107456438
N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55072882
N-[[3-[(2-ethylimidazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62018191
3-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]-1,3-oxazolidin-2-one
CID 62018003
N-[[3-(tert-butylsulfanylmethyl)-4-methoxyphenyl]methyl]cyclopropanamine
CID 64614472
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
N-[2-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]propyl]cyclopropanamine
CID 105348487
N-[[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 63982071
N-[[4-methoxy-3-[[methyl(pentan-3-yl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017227
4-[(4-methoxy-3-methylphenyl)methylamino]cyclohexan-1-ol
CID 43233134
N-[[3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-methoxyphenyl]methyl]cyclopropanamine
CID 62019463
N-[[4-methoxy-3-[[methyl(pentyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 62017224

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine (CID 62017814) is N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine is COc1ccc(CNC2CC2)cc1Cn1nc(C)nc1C.
What is the InChIKey of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is ZFQHPCSYIDEBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-18-12(2)20(19-11)10-14-8-13(4-7-16(14)21-3)9-17-15-5-6-15/h4,7-8,15,17H,5-6,9-10H2,1-3H3.
What are the key properties of N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine?
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 286.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-4-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62017814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).