N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine

C14H19ClN4 — CID 106869351

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(C)cc2Cl)nn1
InChIInChI=1S/C14H19ClN4/c1-3-6-16-8-13-10-19(18-17-13)9-12-5-4-11(2)7-14(12)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyKCSGCJKWPKYOET-UHFFFAOYSA-N
MW278.79 g/mol
LogP2.79
Rot. Bonds6

About N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 106869351) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID106869351
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccc(C)cc2Cl)nn1
InChIInChI=1S/C14H19ClN4/c1-3-6-16-8-13-10-19(18-17-13)9-12-5-4-11(2)7-14(12)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyKCSGCJKWPKYOET-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 106869351) is N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccc(C)cc2Cl)nn1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is KCSGCJKWPKYOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-3-6-16-8-13-10-19(18-17-13)9-12-5-4-11(2)7-14(12)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 278.79 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106869351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).