3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide

C16H23BrN2O3 — CID 119809990

IUPAC3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCC(O)COc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O3/c17-14-6-1-2-7-15(14)22-10-13(20)9-19-16(21)11-4-3-5-12(18)8-11/h1-2,6-7,11-13,20H,3-5,8-10,18H2,(H,19,21)
InChIKeySRPULYIMZUEIEX-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.82
Rot. Bonds6

About 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide

3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide (PubChem CID 119809990) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide
PubChem CID119809990
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide
SMILESNC1CCCC(C(=O)NCC(O)COc2ccccc2Br)C1
InChIInChI=1S/C16H23BrN2O3/c17-14-6-1-2-7-15(14)22-10-13(20)9-19-16(21)11-4-3-5-12(18)8-11/h1-2,6-7,11-13,20H,3-5,8-10,18H2,(H,19,21)
InChIKeySRPULYIMZUEIEX-UHFFFAOYSA-N
XLogP1.82
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]cyclohexane-1-carboxamide
CID 119751617
3-amino-N-[2-(2-bromophenoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119804683
3-amino-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119739863
(4R)-N-[(2R)-3-(2-bromophenoxy)-2-hydroxypropyl]-1,3-thiazolidine-4-carboxamide
CID 124568138
(2R)-1-(2-bromophenoxy)-3-(cyclohexylamino)propan-2-ol
CID 804670
3-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide
CID 63046098
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclohexane-1-carboxamide
CID 119742923
3-amino-N-[2-(2-fluorophenoxy)butyl]cyclohexane-1-carboxamide;hydrochloride
CID 119813328
3-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119828747
3-amino-N-(4-hydroxy-2-phenylpentyl)cyclohexane-1-carboxamide
CID 119821976
trans-(1R,3R)-3-amino-N-[(2S)-2-hydroxy-2-(2-methoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 124778177
3-amino-N-[2-(2-chlorophenoxy)propyl]cyclopentane-1-carboxamide
CID 119725465

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide (CID 119809990) is 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide is NC1CCCC(C(=O)NCC(O)COc2ccccc2Br)C1.
What is the InChIKey of 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide?
The InChIKey is SRPULYIMZUEIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c17-14-6-1-2-7-15(14)22-10-13(20)9-19-16(21)11-4-3-5-12(18)8-11/h1-2,6-7,11-13,20H,3-5,8-10,18H2,(H,19,21).
What are the key properties of 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide?
3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide has a molecular weight of 371.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2-bromophenoxy)-2-hydroxypropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 119809990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).