N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide

C13H16ClNO — CID 114304921

IUPACN-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)C1CC1C
InChIInChI=1S/C13H16ClNO/c1-8-7-11(8)13(16)15-12-6-4-3-5-10(12)9(2)14/h3-6,8-9,11H,7H2,1-2H3,(H,15,16)
InChIKeyNJRTUKAKRPNWTP-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.58
Rot. Bonds3

About N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide

N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 114304921) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID114304921
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC(Cl)c1ccccc1NC(=O)C1CC1C
InChIInChI=1S/C13H16ClNO/c1-8-7-11(8)13(16)15-12-6-4-3-5-10(12)9(2)14/h3-6,8-9,11H,7H2,1-2H3,(H,15,16)
InChIKeyNJRTUKAKRPNWTP-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-chloroethyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107184100
N-[2-(1-chloroethyl)phenyl]cyclobutanecarboxamide
CID 114304919
N-[2-(bromomethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114309765
2-N-phenyl-1-N-(2-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140809
N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
CID 114304941
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
N-[2-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79757811
trans-(1R,2R)-N-[2-(azepan-1-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51931889
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6953281
N-[2-(1-chloroethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83137934
trans-(1S,2S)-N-[2-(tert-butylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023057
N-[1-(2-aminophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 43297869

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide (CID 114304921) is N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide is CC(Cl)c1ccccc1NC(=O)C1CC1C.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is NJRTUKAKRPNWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-8-7-11(8)13(16)15-12-6-4-3-5-10(12)9(2)14/h3-6,8-9,11H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 237.73 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 114304921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).