4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine

C15H22ClN3 — CID 113376674

IUPAC4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine
SMILESCCn1nc(CNC(C)CC(C)Cl)c2ccccc21
InChIInChI=1S/C15H22ClN3/c1-4-19-15-8-6-5-7-13(15)14(18-19)10-17-12(3)9-11(2)16/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyHTRUFLPVYJAHAR-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.55
Rot. Bonds6

About 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine

4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine (PubChem CID 113376674) has the molecular formula C15H22ClN3 and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine
PubChem CID113376674
Molecular FormulaC15H22ClN3
Molecular Weight279.81 g/mol
Exact Mass279.15
IUPAC Name4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine
SMILESCCn1nc(CNC(C)CC(C)Cl)c2ccccc21
InChIInChI=1S/C15H22ClN3/c1-4-19-15-8-6-5-7-13(15)14(18-19)10-17-12(3)9-11(2)16/h5-8,11-12,17H,4,9-10H2,1-3H3
InChIKeyHTRUFLPVYJAHAR-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine?
The IUPAC name of 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine (CID 113376674) is 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine.
What is the SMILES notation for 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine?
The canonical SMILES for 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine is CCn1nc(CNC(C)CC(C)Cl)c2ccccc21.
What is the InChIKey of 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine?
The InChIKey is HTRUFLPVYJAHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3/c1-4-19-15-8-6-5-7-13(15)14(18-19)10-17-12(3)9-11(2)16/h5-8,11-12,17H,4,9-10H2,1-3H3.
What are the key properties of 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine?
4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine has a molecular weight of 279.81 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylindazol-3-yl)methyl]pentan-2-amine is sourced from PubChem (CID 113376674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).