N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline

C13H18N4 — CID 62756845

IUPACN-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4/c1-10(2)11-5-4-6-12(7-11)14-8-13-9-17(3)16-15-13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyOSMXVKBRRVGYEF-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.55
Rot. Bonds4

About N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline

N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline (PubChem CID 62756845) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
PubChem CID62756845
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCc2cn(C)nn2)c1
InChIInChI=1S/C13H18N4/c1-10(2)11-5-4-6-12(7-11)14-8-13-9-17(3)16-15-13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyOSMXVKBRRVGYEF-UHFFFAOYSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(1-methyltriazol-4-yl)methylamino]phenyl]methanol
CID 62757407
3-N,3-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]benzene-1,3-diamine
CID 113297450
3-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62757929
N-methyl-3-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 62757928
N-[(1-methyltriazol-4-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62755251
N-[(1-methyltriazol-4-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 62756480
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
N-[(1-methyltriazol-4-yl)methyl]dibenzofuran-2-amine
CID 62757748
3,5-dimethoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757012

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline?
The IUPAC name of N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline (CID 62756845) is N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline is CC(C)c1cccc(NCc2cn(C)nn2)c1.
What is the InChIKey of N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline?
The InChIKey is OSMXVKBRRVGYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(2)11-5-4-6-12(7-11)14-8-13-9-17(3)16-15-13/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline?
N-[(1-methyltriazol-4-yl)methyl]-3-propan-2-ylaniline has a molecular weight of 230.31 g/mol, XLogP of 2.55, 4 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]-3-propan-2-ylaniline is sourced from PubChem (CID 62756845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).