tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate

C17H25Cl2NO3 — CID 57151426

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
SMILESCC(O)CCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO3/c1-11(21)5-6-13(10-20-16(22)23-17(2,3)4)12-7-8-14(18)15(19)9-12/h7-9,11,13,21H,5-6,10H2,1-4H3,(H,20,22)
InChIKeyHOMVRFIXWFEQQJ-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.76
Rot. Bonds6

About tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate (PubChem CID 57151426) has the molecular formula C17H25Cl2NO3 and a molecular weight of 362.30 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
PubChem CID57151426
Molecular FormulaC17H25Cl2NO3
Molecular Weight362.30 g/mol
Exact Mass361.12
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
SMILESCC(O)CCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H25Cl2NO3/c1-11(21)5-6-13(10-20-16(22)23-17(2,3)4)12-7-8-14(18)15(19)9-12/h7-9,11,13,21H,5-6,10H2,1-4H3,(H,20,22)
InChIKeyHOMVRFIXWFEQQJ-UHFFFAOYSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate
CID 57032038
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl 2-amino-4-[[2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]amino]butanoate
CID 68882033
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate (CID 57151426) is tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate is CC(O)CCC(CNC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate?
The InChIKey is HOMVRFIXWFEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2NO3/c1-11(21)5-6-13(10-20-16(22)23-17(2,3)4)12-7-8-14(18)15(19)9-12/h7-9,11,13,21H,5-6,10H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate has a molecular weight of 362.30 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate is sourced from PubChem (CID 57151426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).