N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

C14H20N4 — CID 62757202

IUPACN-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cn(C)nn1
InChIInChI=1S/C14H20N4/c1-12(8-9-13-6-4-3-5-7-13)15-10-14-11-18(2)17-16-14/h3-7,11-12,15H,8-10H2,1-2H3
InChIKeyNBHPXUVQCKYQRY-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.93
Rot. Bonds6

About N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine

N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (PubChem CID 62757202) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
PubChem CID62757202
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine
SMILESCC(CCc1ccccc1)NCc1cn(C)nn1
InChIInChI=1S/C14H20N4/c1-12(8-9-13-6-4-3-5-7-13)15-10-14-11-18(2)17-16-14/h3-7,11-12,15H,8-10H2,1-2H3
InChIKeyNBHPXUVQCKYQRY-UHFFFAOYSA-N
XLogP1.93
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
4-methylsulfinyl-N-[(1-methyltriazol-4-yl)methyl]butan-2-amine
CID 115697689
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115885307
N-[(1-methyltriazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 62755644
(1S)-1-(2-methoxyphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81397730
4-phenyl-N-(pyrimidin-4-ylmethyl)butan-2-amine
CID 62760223
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104626268
N-ethyl-1-(1-methyltriazol-4-yl)-3-phenylpropan-1-amine
CID 112735791
4-phenyl-N-(pyridin-4-ylmethyl)butan-2-amine;hydrochloride
CID 17206485
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211330

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine (CID 62757202) is N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is CC(CCc1ccccc1)NCc1cn(C)nn1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
The InChIKey is NBHPXUVQCKYQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-12(8-9-13-6-4-3-5-7-13)15-10-14-11-18(2)17-16-14/h3-7,11-12,15H,8-10H2,1-2H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine?
N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine has a molecular weight of 244.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyltriazol-4-yl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 62757202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).