(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol

C15H22N2O4 — CID 129435834

IUPAC(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc([C@H](O)CN[C@@H]2CCCC[C@H]2CO)c1
InChIInChI=1S/C15H22N2O4/c18-10-12-4-1-2-7-14(12)16-9-15(19)11-5-3-6-13(8-11)17(20)21/h3,5-6,8,12,14-16,18-19H,1-2,4,7,9-10H2/t12-,14+,15+/m0/s1
InChIKeyJFIGOTMBFRJSAJ-NWANDNLSSA-N
MW294.35 g/mol
LogP1.77
Rot. Bonds6

About (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol

(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol (PubChem CID 129435834) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol
PubChem CID129435834
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1cccc([C@H](O)CN[C@@H]2CCCC[C@H]2CO)c1
InChIInChI=1S/C15H22N2O4/c18-10-12-4-1-2-7-14(12)16-9-15(19)11-5-3-6-13(8-11)17(20)21/h3,5-6,8,12,14-16,18-19H,1-2,4,7,9-10H2/t12-,14+,15+/m0/s1
InChIKeyJFIGOTMBFRJSAJ-NWANDNLSSA-N
XLogP1.77
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol
CID 86816929
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
1-(2,6-difluorophenyl)-2-[[2-(hydroxymethyl)cyclohexyl]amino]ethanol
CID 104934482
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
[2-(2-bromo-4-nitroanilino)cyclohexyl]methanol
CID 106362304
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(R)-cyclopentyl-(3-nitrophenyl)methanamine
CID 130054477
(S)-cyclopentyl-(3-nitrophenyl)methanamine
CID 131494278
4-[1-hydroxy-2-[[2-(hydroxymethyl)cyclopentyl]amino]ethyl]benzonitrile
CID 106360637
2-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929433
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol?
The IUPAC name of (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol (CID 129435834) is (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol?
The canonical SMILES for (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol is O=[N+]([O-])c1cccc([C@H](O)CN[C@@H]2CCCC[C@H]2CO)c1.
What is the InChIKey of (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol?
The InChIKey is JFIGOTMBFRJSAJ-NWANDNLSSA-N. The full InChI is InChI=1S/C15H22N2O4/c18-10-12-4-1-2-7-14(12)16-9-15(19)11-5-3-6-13(8-11)17(20)21/h3,5-6,8,12,14-16,18-19H,1-2,4,7,9-10H2/t12-,14+,15+/m0/s1.
What are the key properties of (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol?
(1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol has a molecular weight of 294.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 129435834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).