N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide

C13H18ClNO2 — CID 104555583

IUPACN-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)C(C)CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-4-17-12-7-5-11(6-8-12)13(16)15(3)10(2)9-14/h5-8,10H,4,9H2,1-3H3
InChIKeyLVHKCUBNXNIIHC-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.78
Rot. Bonds5

About N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide

N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide (PubChem CID 104555583) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
PubChem CID104555583
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC NameN-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide
SMILESCCOc1ccc(C(=O)N(C)C(C)CCl)cc1
InChIInChI=1S/C13H18ClNO2/c1-4-17-12-7-5-11(6-8-12)13(16)15(3)10(2)9-14/h5-8,10H,4,9H2,1-3H3
InChIKeyLVHKCUBNXNIIHC-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloropropan-2-yl)-4-hydroxy-N-methylbenzamide
CID 104555656
N-[(2R)-1-amino-1-oxopropan-2-yl]-4-ethoxy-N-methylbenzamide
CID 86783260
4-ethoxy-N-[(1S)-1-(furan-2-yl)ethyl]-N-methylbenzamide
CID 97029759
N-(1-hydroxypropan-2-yl)-N-methyl-4-propoxybenzamide
CID 112548221
N-(1-bromopropan-2-yl)-4-butoxy-N-methylbenzamide
CID 104555948
N-[1-(1-benzofuran-2-yl)ethyl]-4-ethoxy-N-methylbenzamide
CID 46550865
N-(2-chloroethyl)-4-ethoxy-N-ethylbenzamide
CID 63395634
4-ethoxy-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]benzamide
CID 51253829
N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutoxy)benzamide
CID 119583468
N-(1-aminopropan-2-yl)-4-[(4-ethoxyphenyl)sulfonylamino]-N-methylbenzamide;hydrochloride
CID 119584302
N-(1-chloropropan-2-yl)-4-fluoro-N,3-dimethylbenzamide
CID 104555665

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide (CID 104555583) is N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide is CCOc1ccc(C(=O)N(C)C(C)CCl)cc1.
What is the InChIKey of N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide?
The InChIKey is LVHKCUBNXNIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-17-12-7-5-11(6-8-12)13(16)15(3)10(2)9-14/h5-8,10H,4,9H2,1-3H3.
What are the key properties of N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide?
N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide has a molecular weight of 255.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4-ethoxy-N-methylbenzamide is sourced from PubChem (CID 104555583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).