2-chloroethyl(1-phenylethyl)carbamic acid

C11H14ClNO2 — CID 57362032

IUPAC2-chloroethyl(1-phenylethyl)carbamic acid
SMILESCC(c1ccccc1)N(CCCl)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-9(10-5-3-2-4-6-10)13(8-7-12)11(14)15/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyUAXVVIJZLHNKGI-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.97
Rot. Bonds4

About 2-chloroethyl(1-phenylethyl)carbamic acid

2-chloroethyl(1-phenylethyl)carbamic acid (PubChem CID 57362032) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-chloroethyl(1-phenylethyl)carbamic acid.

Molecular Properties

Compound Name2-chloroethyl(1-phenylethyl)carbamic acid
PubChem CID57362032
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-chloroethyl(1-phenylethyl)carbamic acid
SMILESCC(c1ccccc1)N(CCCl)C(=O)O
InChIInChI=1S/C11H14ClNO2/c1-9(10-5-3-2-4-6-10)13(8-7-12)11(14)15/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyUAXVVIJZLHNKGI-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.97
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

1-phenylethyl(propyl)carbamic acid
CID 57360234
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
1-phenylethyl(prop-2-enyl)carbamic acid
CID 57372880
[(1S)-1-(3-hydroxyphenyl)ethyl]-(3-phenylbutyl)carbamic acid
CID 66857029
N-benzyl-2-phenyl-N-(1-phenylethyl)acetamide
CID 86229489
methyl(1-phenylethyl)carbamic acid
CID 67062794
2-chloro-N-(1-phenylethyl)-N-propan-2-ylacetamide
CID 117059844
N-benzyl-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 126749944
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
[(1S)-1-(4-bromophenyl)ethyl]-[(3S)-5-methyl-3-phenylhex-5-enyl]carbamic acid
CID 89131350
benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
CID 11709725

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(1-phenylethyl)carbamic acid?
The IUPAC name of 2-chloroethyl(1-phenylethyl)carbamic acid (CID 57362032) is 2-chloroethyl(1-phenylethyl)carbamic acid.
What is the SMILES notation for 2-chloroethyl(1-phenylethyl)carbamic acid?
The canonical SMILES for 2-chloroethyl(1-phenylethyl)carbamic acid is CC(c1ccccc1)N(CCCl)C(=O)O.
What is the InChIKey of 2-chloroethyl(1-phenylethyl)carbamic acid?
The InChIKey is UAXVVIJZLHNKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-9(10-5-3-2-4-6-10)13(8-7-12)11(14)15/h2-6,9H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-chloroethyl(1-phenylethyl)carbamic acid?
2-chloroethyl(1-phenylethyl)carbamic acid has a molecular weight of 227.69 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(1-phenylethyl)carbamic acid is sourced from PubChem (CID 57362032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).