3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal

C14H20ClNO — CID 55140473

IUPAC3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
SMILESCC(c1ccc(Cl)cc1)N(C)CC(C)(C)C=O
InChIInChI=1S/C14H20ClNO/c1-11(12-5-7-13(15)8-6-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3
InChIKeyNJAHFPCRVWGKDD-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.56
Rot. Bonds5

About 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal

3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal (PubChem CID 55140473) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
PubChem CID55140473
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
SMILESCC(c1ccc(Cl)cc1)N(C)CC(C)(C)C=O
InChIInChI=1S/C14H20ClNO/c1-11(12-5-7-13(15)8-6-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3
InChIKeyNJAHFPCRVWGKDD-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 62984348
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethylbutane-1,4-diamine
CID 114285473
3-[(4-chlorophenyl)methyl-methylamino]-2,2-dimethylpropanal
CID 62278141
1-N-[1-(4-chlorophenyl)ethyl]-2-N-ethyl-1-N,2-dimethylpropane-1,2-diamine
CID 62979231
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethyl-N'-propylpropane-1,3-diamine
CID 62984708
1-[1-(4-chlorophenyl)ethyl-methylamino]-4,4-dimethylpentan-3-ol
CID 55142601
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
N-(2-bromoethyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 62984148
4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine
CID 77051639
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
CID 62983688

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal (CID 55140473) is 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal is CC(c1ccc(Cl)cc1)N(C)CC(C)(C)C=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The InChIKey is NJAHFPCRVWGKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(12-5-7-13(15)8-6-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal has a molecular weight of 253.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal is sourced from PubChem (CID 55140473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).