[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate

C15H22ClNO2 — CID 46909844

IUPAC[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](C)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H22ClNO2/c1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13/h6-12H,1-5H3/t12-/m0/s1
InChIKeyNKEDKLWCQFPMOA-LBPRGKRZSA-N
MW283.80 g/mol
LogP4.66
Rot. Bonds4

About [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate

[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate (PubChem CID 46909844) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate
PubChem CID46909844
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)O[C@@H](C)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H22ClNO2/c1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13/h6-12H,1-5H3/t12-/m0/s1
InChIKeyNKEDKLWCQFPMOA-LBPRGKRZSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Carbamic acid, (2-(diethylamino)ethyl)-, p-chlorobenzyl ester, monohydrochloride
CID 58429
Phenethylamine, beta-acetoxy-p-chloro-N,N-dimethyl-
CID 3051356
1-(4-Chlorophenyl)-3-(dimethylamino)propyl hydrogen carbonimidate
CID 13103190
Carbamic acid, bis(1-methylethyl)-, phenylmethyl ester
CID 11053622
1-phenylethyl N,N-di(propan-2-yl)carbamate
CID 14784038
[1-(4-chlorophenyl)-2,2-difluoroethenyl] N,N-diethylcarbamate
CID 85776867
1-(4-fluorophenyl)ethyl N,N-di(propan-2-yl)carbamate
CID 154719138
4-chloro-benzyl N,N-diethylthiocarbamate
CID 21612049
4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
(4-chlorophenyl)methyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54019095
(4S,5R)-3-tert-butyl-5-(3-chloro-4-fluorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 59135196
2-methylpropyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
CID 67695340

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate (CID 46909844) is [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)O[C@@H](C)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is NKEDKLWCQFPMOA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-10(2)17(11(3)4)15(18)19-12(5)13-6-8-14(16)9-7-13/h6-12H,1-5H3/t12-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate?
[(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 283.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 46909844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).