N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

C15H21ClN4 — CID 105038903

IUPACN-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C15H21ClN4/c1-4-8-20-14(10-18-19-20)15(17-5-2)13-9-12(16)7-6-11(13)3/h6-7,9-10,15,17H,4-5,8H2,1-3H3
InChIKeyJVSMZHCSFOIFKS-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.35
Rot. Bonds6

About N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine

N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (PubChem CID 105038903) has the molecular formula C15H21ClN4 and a molecular weight of 292.81 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
PubChem CID105038903
Molecular FormulaC15H21ClN4
Molecular Weight292.81 g/mol
Exact Mass292.15
IUPAC NameN-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
SMILESCCCn1nncc1C(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C15H21ClN4/c1-4-8-20-14(10-18-19-20)15(17-5-2)13-9-12(16)7-6-11(13)3/h6-7,9-10,15,17H,4-5,8H2,1-3H3
InChIKeyJVSMZHCSFOIFKS-UHFFFAOYSA-N
XLogP3.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(5-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114688667
N-[(2-fluoro-4-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038772
N-[(3,5-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038920
N-[(4-chloro-1-ethylpyrazol-5-yl)-(5-chloro-2-methylphenyl)methyl]ethanamine
CID 105040874
N-[(2-ethyl-5-methylpyrazol-3-yl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105182281
N-[(3-chloro-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 103444424
N-[(4-bromophenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687035
N-[(5-chloro-2-methylphenyl)-phenylmethyl]ethanamine
CID 82883967
N-[(6-methyl-2-pyridinyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 114687716
N-[(3-propyltriazol-4-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 102923832
N-[(3-bromo-5-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038502

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine (CID 105038903) is N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is CCCn1nncc1C(NCC)c1cc(Cl)ccc1C.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
The InChIKey is JVSMZHCSFOIFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4/c1-4-8-20-14(10-18-19-20)15(17-5-2)13-9-12(16)7-6-11(13)3/h6-7,9-10,15,17H,4-5,8H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine?
N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine has a molecular weight of 292.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 105038903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).