1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate

C13H15Cl2NO3 — CID 165130700

IUPAC1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate
SMILESCC(OC(=O)NC(=O)C(C)(C)Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-8(9-5-4-6-10(14)7-9)19-12(18)16-11(17)13(2,3)15/h4-8H,1-3H3,(H,16,17,18)
InChIKeyCEPSESJDGSDCHP-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.67
Rot. Bonds3

About 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate

1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate (PubChem CID 165130700) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate.

Molecular Properties

Compound Name1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate
PubChem CID165130700
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate
SMILESCC(OC(=O)NC(=O)C(C)(C)Cl)c1cccc(Cl)c1
InChIInChI=1S/C13H15Cl2NO3/c1-8(9-5-4-6-10(14)7-9)19-12(18)16-11(17)13(2,3)15/h4-8H,1-3H3,(H,16,17,18)
InChIKeyCEPSESJDGSDCHP-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)ethyl carbamate
CID 121415275
2-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 61266625
1-chloro-3-(1-methoxyethyl)benzene
CID 19931374
N-[1-(3-chlorophenyl)ethyl]-2-methyl-2-(methylamino)propanamide
CID 62847640
methyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 104644821
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
3-amino-N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119685342
[(1S)-1-(3-chlorophenyl)ethyl]-[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]azanium
CID 8599390
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
[(1R)-1-[3-[(1R)-1-acetyloxyethyl]phenyl]ethyl] acetate
CID 11776874

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate?
The IUPAC name of 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate (CID 165130700) is 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate.
What is the SMILES notation for 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate?
The canonical SMILES for 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate is CC(OC(=O)NC(=O)C(C)(C)Cl)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate?
The InChIKey is CEPSESJDGSDCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-8(9-5-4-6-10(14)7-9)19-12(18)16-11(17)13(2,3)15/h4-8H,1-3H3,(H,16,17,18).
What are the key properties of 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate?
1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate has a molecular weight of 304.17 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)ethyl N-(2-chloro-2-methylpropanoyl)carbamate is sourced from PubChem (CID 165130700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).