N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide

C13H16ClNO — CID 114299297

IUPACN-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C13H16ClNO/c1-9-8-12(9)13(16)15-11-4-2-10(3-5-11)6-7-14/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyFJDCIMRHNXTLHP-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.06
Rot. Bonds4

About N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide

N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 114299297) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
PubChem CID114299297
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC NameN-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1ccc(CCCl)cc1
InChIInChI=1S/C13H16ClNO/c1-9-8-12(9)13(16)15-11-4-2-10(3-5-11)6-7-14/h2-5,9,12H,6-8H2,1H3,(H,15,16)
InChIKeyFJDCIMRHNXTLHP-UHFFFAOYSA-N
XLogP3.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.06
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-[4-(chloromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114299958
trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
2-methyl-N-[4-[(propan-2-ylamino)methyl]phenyl]cyclopropane-1-carboxamide
CID 106910392
2-methyl-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 45352995
N-[4-(1-hydroxyethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 43508348
methyl 4-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 7741315
[4-(2-chloroethyl)phenyl]urea
CID 70156688
2-[methyl-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]acetic acid
CID 119136419
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
N-[4-(1-aminoethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 16794453
2-methyl-N-[4-(prop-2-enylcarbamoylamino)phenyl]cyclopropane-1-carboxamide
CID 47146193
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide (CID 114299297) is N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)Nc1ccc(CCCl)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is FJDCIMRHNXTLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9-8-12(9)13(16)15-11-4-2-10(3-5-11)6-7-14/h2-5,9,12H,6-8H2,1H3,(H,15,16).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide?
N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 237.73 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 114299297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).