[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate

C13H17Cl2NO3 — CID 56596318

IUPAC[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate
SMILESCCCCC(O)C(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-2-3-4-11(17)12(19-13(16)18)9-6-5-8(14)7-10(9)15/h5-7,11-12,17H,2-4H2,1H3,(H2,16,18)
InChIKeyBELSUWRAEXATJS-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.68
Rot. Bonds6

About [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate

[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate (PubChem CID 56596318) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate.

Molecular Properties

Compound Name[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate
PubChem CID56596318
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate
SMILESCCCCC(O)C(OC(N)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO3/c1-2-3-4-11(17)12(19-13(16)18)9-6-5-8(14)7-10(9)15/h5-7,11-12,17H,2-4H2,1H3,(H2,16,18)
InChIKeyBELSUWRAEXATJS-UHFFFAOYSA-N
XLogP3.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2,4-dichlorophenyl)hexyl] carbamate
CID 144705770
(2R)-1-(2,4-dichlorophenyl)hexane-1,2-diol
CID 147495518
[(2R)-1-(2,4-dichlorophenyl)-1-hydroxypropan-2-yl] carbamate
CID 145362480
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate
CID 23109963
[1-(2,6-dichlorophenyl)-2-hydroxypentyl] carbamate
CID 123775116
1-(2,4-dichlorophenyl)-2-ethylhexan-1-ol
CID 55200196
[(R)-(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] carbamate
CID 2317807
2,4-dichloro-1-octan-4-ylbenzene
CID 130458080
(2S)-2-amino-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]hexanamide
CID 93339949
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
1-(1-bromohexan-2-yl)-2,4-dichlorobenzene
CID 141179146

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate?
The IUPAC name of [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate (CID 56596318) is [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate.
What is the SMILES notation for [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate?
The canonical SMILES for [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate is CCCCC(O)C(OC(N)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate?
The InChIKey is BELSUWRAEXATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-2-3-4-11(17)12(19-13(16)18)9-6-5-8(14)7-10(9)15/h5-7,11-12,17H,2-4H2,1H3,(H2,16,18).
What are the key properties of [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate?
[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate has a molecular weight of 306.19 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate is sourced from PubChem (CID 56596318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).