N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C16H24N4 — CID 105038808

IUPACN-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24N4/c1-5-9-20-15(11-18-19-20)16(17-6-2)14-8-7-12(3)13(4)10-14/h7-8,10-11,16-17H,5-6,9H2,1-4H3
InChIKeyPAJHZLGCIPFTJI-UHFFFAOYSA-N
MW272.40 g/mol
LogP3.00
Rot. Bonds6

About N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 105038808) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID105038808
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC NameN-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1ccc(C)c(C)c1
InChIInChI=1S/C16H24N4/c1-5-9-20-15(11-18-19-20)16(17-6-2)14-8-7-12(3)13(4)10-14/h7-8,10-11,16-17H,5-6,9H2,1-4H3
InChIKeyPAJHZLGCIPFTJI-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038903
N-[(3-propyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923832
N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038815
2-(3,4-dimethylphenyl)-N-ethyl-1-(3-propyltriazol-4-yl)ethanamine
CID 114687598
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687190
N-[(2-fluoro-4-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038772
N-[(3-chloro-4-iodophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 103216251
N-[(4-chloro-3-fluorophenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 107995221
N-[(2-ethyl-5-methylpyrazol-3-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182281

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 105038808) is N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1ccc(C)c(C)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is PAJHZLGCIPFTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-5-9-20-15(11-18-19-20)16(17-6-2)14-8-7-12(3)13(4)10-14/h7-8,10-11,16-17H,5-6,9H2,1-4H3.
What are the key properties of N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 272.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105038808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).