(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol

C13H19ClN2O3 — CID 171262865

IUPAC(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O3/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyOHPOHERFJHWFGG-QWHCGFSZSA-N
MW286.76 g/mol
LogP3.05
Rot. Bonds6

About (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol

(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol (PubChem CID 171262865) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
PubChem CID171262865
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19ClN2O3/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyOHPOHERFJHWFGG-QWHCGFSZSA-N
XLogP3.05
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)butan-2-ol
CID 171268516
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol (CID 171262865) is (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol?
The InChIKey is OHPOHERFJHWFGG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-8(2)3-6-12(17)13(15)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12-13,17H,3,6,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol has a molecular weight of 286.76 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171262865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).