(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate

C12H16ClNO3 — CID 3048741

IUPAC(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate
SMILESCCNC(=O)OC(CCl)COc1ccccc1
InChIInChI=1S/C12H16ClNO3/c1-2-14-12(15)17-11(8-13)9-16-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)
InChIKeyAYLZFWRLSOHSND-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.42
Rot. Bonds6

About (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate

(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate (PubChem CID 3048741) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate.

Molecular Properties

Compound Name(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate
PubChem CID3048741
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate
SMILESCCNC(=O)OC(CCl)COc1ccccc1
InChIInChI=1S/C12H16ClNO3/c1-2-14-12(15)17-11(8-13)9-16-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)
InChIKeyAYLZFWRLSOHSND-UHFFFAOYSA-N
XLogP2.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.42
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

[(2S)-1-chloro-3-phenoxypropan-2-yl] N-(4-chlorophenyl)carbamate
CID 27161633
1-phenoxybutan-2-yl N-propylcarbamate
CID 143240308
[2-[(dimethylamino)methyl]-3-phenoxy-1-phenylpropyl] N-ethylcarbamate
CID 70478360
1-phenoxypropan-2-yl N-[2-(methylamino)ethyl]carbamate
CID 118910868
[1-phenoxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 163634845
1-phenoxypropan-2-yl benzoate
CID 59854364
(1-chloro-3-phenoxypropan-2-yl) dimethyl phosphate
CID 10803784
2-chloroacetic acid;ethoxybenzene
CID 174963019
1-(3-acetamidophenoxy)butan-2-yl N-benzylcarbamate
CID 10926375
[(2S)-1-phenoxypropan-2-yl] (2S)-2-methyl-3-oxoheptanoate
CID 18444108
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate?
The IUPAC name of (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate (CID 3048741) is (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate.
What is the SMILES notation for (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate?
The canonical SMILES for (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate is CCNC(=O)OC(CCl)COc1ccccc1.
What is the InChIKey of (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate?
The InChIKey is AYLZFWRLSOHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-14-12(15)17-11(8-13)9-16-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15).
What are the key properties of (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate?
(1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate has a molecular weight of 257.72 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-phenoxypropan-2-yl) N-ethylcarbamate is sourced from PubChem (CID 3048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).