3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine

C8H15ClN4 — CID 107054038

IUPAC3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
SMILESCC(Cl)CCNCc1cn(C)nn1
InChIInChI=1S/C8H15ClN4/c1-7(9)3-4-10-5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3
InChIKeyAHNQXCYNLZLQQT-UHFFFAOYSA-N
MW202.69 g/mol
LogP0.92
Rot. Bonds5

About 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine

3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine (PubChem CID 107054038) has the molecular formula C8H15ClN4 and a molecular weight of 202.69 g/mol. Its IUPAC name is 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
PubChem CID107054038
Molecular FormulaC8H15ClN4
Molecular Weight202.69 g/mol
Exact Mass202.10
IUPAC Name3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
SMILESCC(Cl)CCNCc1cn(C)nn1
InChIInChI=1S/C8H15ClN4/c1-7(9)3-4-10-5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3
InChIKeyAHNQXCYNLZLQQT-UHFFFAOYSA-N
XLogP0.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107054191
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 63983700
3-methoxy-2-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62757060
2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
CID 106117057
3-[(1-methyltriazol-4-yl)methylamino]propane-1,2-diol
CID 66176969
3-[(1-methyltriazol-4-yl)methylamino]propanamide
CID 62755404
N-[(1-methyltriazol-4-yl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 55113610
2-(1-methylpyrazol-3-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 104626854
3-ethyl-2-N,2-N-dimethyl-1-N-[(1-methyltriazol-4-yl)methyl]pentane-1,2-diamine
CID 62757749
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]butan-2-ol
CID 66269646
2,2,3,3-tetrafluoro-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 103529326
3-imidazol-1-yl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
CID 62756118

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine (CID 107054038) is 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine is CC(Cl)CCNCc1cn(C)nn1.
What is the InChIKey of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
The InChIKey is AHNQXCYNLZLQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN4/c1-7(9)3-4-10-5-8-6-13(2)12-11-8/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine?
3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine has a molecular weight of 202.69 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methyltriazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 107054038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).