3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal

C13H18ClNO — CID 62278141

IUPAC3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
SMILESCN(Cc1ccc(Cl)cc1)CC(C)(C)C=O
InChIInChI=1S/C13H18ClNO/c1-13(2,10-16)9-15(3)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyDKYGRDZPUXJJID-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.00
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal

3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal (PubChem CID 62278141) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
PubChem CID62278141
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
SMILESCN(Cc1ccc(Cl)cc1)CC(C)(C)C=O
InChIInChI=1S/C13H18ClNO/c1-13(2,10-16)9-15(3)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3
InChIKeyDKYGRDZPUXJJID-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal 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

1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 61414760
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473
3-[furan-3-ylmethyl(methyl)amino]-2,2-dimethylpropanal
CID 62275696
N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021
1-N-[(4-chlorophenyl)methyl]-2-N-ethyl-1-N,2-dimethylpropane-1,2-diamine
CID 62836356
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 64679520
1-N-[(4-chlorophenyl)methyl]-1-N,2-dimethylpentane-1,2-diamine
CID 61415050
[(4-chlorophenyl)methyl-methylamino]methanethiol
CID 115228033
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal?
The IUPAC name of 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal (CID 62278141) is 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal is CN(Cc1ccc(Cl)cc1)CC(C)(C)C=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal?
The InChIKey is DKYGRDZPUXJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-13(2,10-16)9-15(3)8-11-4-6-12(14)7-5-11/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal?
3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal has a molecular weight of 239.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal is sourced from PubChem (CID 62278141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).