4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide

C13H19ClN2O — CID 81086824

IUPAC4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-9(8-15)6-13(17)16-10(2)11-4-3-5-12(14)7-11/h3-5,7,9-10H,6,8,15H2,1-2H3,(H,16,17)
InChIKeyLEKFEMHSFURTBZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.50
Rot. Bonds5

About 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide

4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 81086824) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
PubChem CID81086824
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-9(8-15)6-13(17)16-10(2)11-4-3-5-12(14)7-11/h3-5,7,9-10H,6,8,15H2,1-2H3,(H,16,17)
InChIKeyLEKFEMHSFURTBZ-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methoxybutanamide;hydrochloride
CID 120587021
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
6-amino-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-methylhexanamide
CID 81371649
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
4-amino-N-[1-(3-chlorophenyl)propan-2-yl]-3-methylbutanamide
CID 81075790
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
CID 94090708
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307609

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide (CID 81086824) is 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide is CC(CN)CC(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is LEKFEMHSFURTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9(8-15)6-13(17)16-10(2)11-4-3-5-12(14)7-11/h3-5,7,9-10H,6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide?
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 254.76 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81086824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).