N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide

C14H20ClNO — CID 104555801

IUPACN-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(CC(=O)N(C)C(C)CCl)cc1C
InChIInChI=1S/C14H20ClNO/c1-10-5-6-13(7-11(10)2)8-14(17)16(4)12(3)9-15/h5-7,12H,8-9H2,1-4H3
InChIKeyNLVKQHMKUOHSRV-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.93
Rot. Bonds4

About N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide

N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide (PubChem CID 104555801) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
PubChem CID104555801
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide
SMILESCc1ccc(CC(=O)N(C)C(C)CCl)cc1C
InChIInChI=1S/C14H20ClNO/c1-10-5-6-13(7-11(10)2)8-14(17)16(4)12(3)9-15/h5-7,12H,8-9H2,1-4H3
InChIKeyNLVKQHMKUOHSRV-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-2-(3,4-difluorophenyl)-N-methylacetamide
CID 104555783
N-benzhydryl-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 8918889
N-(3-chloropropyl)-2-(3,4-dimethylphenyl)-N-propan-2-ylacetamide
CID 63390601
2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 62553124
N-(2-amino-1-phenylethyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 146176829
2-(3-hydroxy-4-methylphenyl)-N-methyl-N-(1-methylsulfinylpropan-2-yl)acetamide
CID 154752939
2-[[2-(4-methoxy-3-methylphenyl)acetyl]-methylamino]propanoic acid
CID 110834445
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(3,4-dimethylphenyl)-N-methylacetamide
CID 62537312
2-(3-methoxy-4-methylphenyl)-N,N-dimethylacetamide
CID 60701058
2-(4-chlorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115765069
N-(1-hydroxypropan-2-yl)-N-methyl-2-naphthalen-2-ylacetamide
CID 115765000
2-(3,4-dichlorophenyl)-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]acetamide
CID 95171569

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide?
The IUPAC name of N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide (CID 104555801) is N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide is Cc1ccc(CC(=O)N(C)C(C)CCl)cc1C.
What is the InChIKey of N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide?
The InChIKey is NLVKQHMKUOHSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-5-6-13(7-11(10)2)8-14(17)16(4)12(3)9-15/h5-7,12H,8-9H2,1-4H3.
What are the key properties of N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide?
N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide has a molecular weight of 253.77 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-2-(3,4-dimethylphenyl)-N-methylacetamide is sourced from PubChem (CID 104555801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).