1-[2-(1-chloropropyl)phenyl]ethyl carbamate

C12H16ClNO2 — CID 67665336

IUPAC1-[2-(1-chloropropyl)phenyl]ethyl carbamate
SMILESCCC(Cl)c1ccccc1C(C)OC(N)=O
InChIInChI=1S/C12H16ClNO2/c1-3-11(13)10-7-5-4-6-9(10)8(2)16-12(14)15/h4-8,11H,3H2,1-2H3,(H2,14,15)
InChIKeyRQDAUCZTKVJSAA-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.53
Rot. Bonds4

About 1-[2-(1-chloropropyl)phenyl]ethyl carbamate

1-[2-(1-chloropropyl)phenyl]ethyl carbamate (PubChem CID 67665336) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 1-[2-(1-chloropropyl)phenyl]ethyl carbamate.

Molecular Properties

Compound Name1-[2-(1-chloropropyl)phenyl]ethyl carbamate
PubChem CID67665336
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name1-[2-(1-chloropropyl)phenyl]ethyl carbamate
SMILESCCC(Cl)c1ccccc1C(C)OC(N)=O
InChIInChI=1S/C12H16ClNO2/c1-3-11(13)10-7-5-4-6-9(10)8(2)16-12(14)15/h4-8,11H,3H2,1-2H3,(H2,14,15)
InChIKeyRQDAUCZTKVJSAA-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-naphthalen-1-ylethyl carbamate
CID 14959373
[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 175527175
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
[1-hydroxy-1-(2-methylphenyl)butan-2-yl] carbamate
CID 123953275
3-phenylpentan-2-yl carbamate
CID 70616482
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
[(1S,2S)-1-(2-chlorophenyl)-2-hydroxypropyl] carbamate
CID 68641294
[(1R)-1-(2-chlorophenyl)ethyl] butanoate
CID 141384028
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
1-(2-bromophenyl)ethyl propanoate
CID 174661782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chloropropyl)phenyl]ethyl carbamate?
The IUPAC name of 1-[2-(1-chloropropyl)phenyl]ethyl carbamate (CID 67665336) is 1-[2-(1-chloropropyl)phenyl]ethyl carbamate.
What is the SMILES notation for 1-[2-(1-chloropropyl)phenyl]ethyl carbamate?
The canonical SMILES for 1-[2-(1-chloropropyl)phenyl]ethyl carbamate is CCC(Cl)c1ccccc1C(C)OC(N)=O.
What is the InChIKey of 1-[2-(1-chloropropyl)phenyl]ethyl carbamate?
The InChIKey is RQDAUCZTKVJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-11(13)10-7-5-4-6-9(10)8(2)16-12(14)15/h4-8,11H,3H2,1-2H3,(H2,14,15).
What are the key properties of 1-[2-(1-chloropropyl)phenyl]ethyl carbamate?
1-[2-(1-chloropropyl)phenyl]ethyl carbamate has a molecular weight of 241.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chloropropyl)phenyl]ethyl carbamate is sourced from PubChem (CID 67665336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).