1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate

C16H24ClNO3 — CID 174325893

IUPAC1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
SMILESCCCC(C)(NC(C)=O)C(=O)OC.Cc1cccc(Cl)c1
InChIInChI=1S/C9H17NO3.C7H7Cl/c1-5-6-9(3,8(12)13-4)10-7(2)11;1-6-3-2-4-7(8)5-6/h5-6H2,1-4H3,(H,10,11);2-5H,1H3
InChIKeyUCUCHTVZHVQHJK-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.50
Rot. Bonds4

About 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate

1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate (PubChem CID 174325893) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate.

Molecular Properties

Compound Name1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
PubChem CID174325893
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC Name1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
SMILESCCCC(C)(NC(C)=O)C(=O)OC.Cc1cccc(Cl)c1
InChIInChI=1S/C9H17NO3.C7H7Cl/c1-5-6-9(3,8(12)13-4)10-7(2)11;1-6-3-2-4-7(8)5-6/h5-6H2,1-4H3,(H,10,11);2-5H,1H3
InChIKeyUCUCHTVZHVQHJK-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212
methyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-methylpentanoate
CID 43423692
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-methylpentanoate
CID 43423685
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
methyl 2-[[2-(3-hydroxyphenyl)acetyl]amino]-2-methylpentanoate
CID 61399994
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-2-methylpentanoate
CID 115694595
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
CID 60531581
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
methyl 2-[(3-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoate
CID 82830810
2-acetamido-2-methylpentanoic acid;2-methoxy-1,3-dimethylbenzene
CID 174334450
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate?
The IUPAC name of 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate (CID 174325893) is 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate.
What is the SMILES notation for 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate?
The canonical SMILES for 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate is CCCC(C)(NC(C)=O)C(=O)OC.Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate?
The InChIKey is UCUCHTVZHVQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C7H7Cl/c1-5-6-9(3,8(12)13-4)10-7(2)11;1-6-3-2-4-7(8)5-6/h5-6H2,1-4H3,(H,10,11);2-5H,1H3.
What are the key properties of 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate?
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate has a molecular weight of 313.83 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate is sourced from PubChem (CID 174325893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).