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

C14H20ClNO — CID 62984348

IUPAC3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
SMILESCC(c1cccc(Cl)c1)N(C)CC(C)(C)C=O
InChIInChI=1S/C14H20ClNO/c1-11(12-6-5-7-13(15)8-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3
InChIKeyYTUZAKAUGLJPID-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.56
Rot. Bonds5

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

3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal (PubChem CID 62984348) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal.

Molecular Properties

Compound Name3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
PubChem CID62984348
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
SMILESCC(c1cccc(Cl)c1)N(C)CC(C)(C)C=O
InChIInChI=1S/C14H20ClNO/c1-11(12-6-5-7-13(15)8-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3
InChIKeyYTUZAKAUGLJPID-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

1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473
4-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455428
1-N-[1-(3-chlorophenyl)ethyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452152
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,N',2-trimethylpropane-1,3-diamine
CID 62985407
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63494918
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
CID 63503143
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
CID 62980413
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The IUPAC name of 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal (CID 62984348) is 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal.
What is the SMILES notation for 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The canonical SMILES for 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal is CC(c1cccc(Cl)c1)N(C)CC(C)(C)C=O.
What is the InChIKey of 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
The InChIKey is YTUZAKAUGLJPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(12-6-5-7-13(15)8-12)16(4)9-14(2,3)10-17/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal?
3-[1-(3-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-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal is sourced from PubChem (CID 62984348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).