2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine

C17H29ClN2 — CID 63490527

IUPAC2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(C(C)C)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C17H29ClN2/c1-6-11-19-12-17(13(2)3)20(5)14(4)15-9-7-8-10-16(15)18/h7-10,13-14,17,19H,6,11-12H2,1-5H3
InChIKeyPHFHEEIQIRWOIQ-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.36
Rot. Bonds8

About 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine

2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine (PubChem CID 63490527) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine
PubChem CID63490527
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC Name2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine
SMILESCCCNCC(C(C)C)N(C)C(C)c1ccccc1Cl
InChIInChI=1S/C17H29ClN2/c1-6-11-19-12-17(13(2)3)20(5)14(4)15-9-7-8-10-16(15)18/h7-10,13-14,17,19H,6,11-12H2,1-5H3
InChIKeyPHFHEEIQIRWOIQ-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine 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-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63490702
2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propan-2-ylbutane-1,2-diamine
CID 62986141
3-(2-chlorophenyl)-N-propylbutan-1-amine
CID 81019163
2-N-[1-(2-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63502805
2-N-[1-(2-chlorophenyl)ethyl]-2-N-methyl-1-N-propan-2-ylpentane-1,2-diamine
CID 83054501
N-[2-(2-chlorophenyl)-2-(4-methylpentoxy)ethyl]propan-1-amine
CID 63475898
methyl 3-[1-(2-chlorophenyl)ethyl-methylamino]butanoate
CID 62978673
2-N-[(2-methoxyphenyl)methyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine
CID 62437342
1-N-[(2,6-dichlorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43109817
2-N-[1-(4-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63492609
N-[2-(2-chlorophenyl)-2-cyclobutyloxyethyl]propan-1-amine
CID 62381645
2-(2-chlorophenyl)-5-ethoxy-N-propylpentan-1-amine
CID 79448818

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine?
The IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine (CID 63490527) is 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine is CCCNCC(C(C)C)N(C)C(C)c1ccccc1Cl.
What is the InChIKey of 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine?
The InChIKey is PHFHEEIQIRWOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-6-11-19-12-17(13(2)3)20(5)14(4)15-9-7-8-10-16(15)18/h7-10,13-14,17,19H,6,11-12H2,1-5H3.
What are the key properties of 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine?
2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine is sourced from PubChem (CID 63490527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).