1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine

C12H18Cl2N2 — CID 115200655

IUPAC1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H18Cl2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)7-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyKGWBIDCWWOPESH-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.21
Rot. Bonds5

About 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine

1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine (PubChem CID 115200655) has the molecular formula C12H18Cl2N2 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
PubChem CID115200655
Molecular FormulaC12H18Cl2N2
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H18Cl2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)7-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3
InChIKeyKGWBIDCWWOPESH-UHFFFAOYSA-N
XLogP3.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-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

N-[(2,4-dichlorophenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664557
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
1-N-[(2,4-dichlorophenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222295
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116571231
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine (CID 115200655) is 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine is CC(C)(N)CCNCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine?
The InChIKey is KGWBIDCWWOPESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2/c1-12(2,15)5-6-16-8-9-3-4-10(13)7-11(9)14/h3-4,7,16H,5-6,8,15H2,1-2H3.
What are the key properties of 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine?
1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine has a molecular weight of 261.20 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2,4-dichlorophenyl)methyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).