N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide

C13H18ClNO — CID 78773468

IUPACN-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-9(2)8-13(16)15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyCTCPWTFZXLHWDB-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.56
Rot. Bonds4

About N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide

N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide (PubChem CID 78773468) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
PubChem CID78773468
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-9(2)8-13(16)15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16)
InChIKeyCTCPWTFZXLHWDB-UHFFFAOYSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
(3S)-3-(aminomethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]-5-methylhexanamide
CID 81378546
2-(2-chlorophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82092999
3-amino-N-[(1R)-1-(2-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81375536
2-amino-N-[1-(2-chlorophenyl)ethyl]acetamide;hydrochloride
CID 119268984
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
2-[[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772390
N-[(1S)-1-(2-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81378925
N-[1-(2-chlorophenyl)ethyl]heptanamide
CID 57313827
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
6-amino-N-[1-(2-chlorophenyl)ethyl]hexanamide
CID 51041452

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide (CID 78773468) is N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NC(C)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is CTCPWTFZXLHWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)8-13(16)15-10(3)11-6-4-5-7-12(11)14/h4-7,9-10H,8H2,1-3H3,(H,15,16).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide?
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 239.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 78773468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).