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

C14H22N2O4 — CID 171267608

IUPAC(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-9(2)4-6-12(17)14(15)10-5-7-13(20-3)11(8-10)16(18)19/h5,7-9,12,14,17H,4,6,15H2,1-3H3/t12-,14+/m1/s1
InChIKeyPMKDPHVCRSHVSZ-OCCSQVGLSA-N
MW282.34 g/mol
LogP2.40
Rot. Bonds7

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

(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol (PubChem CID 171267608) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
PubChem CID171267608
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
SMILESCOc1ccc([C@H](N)[C@H](O)CCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-9(2)4-6-12(17)14(15)10-5-7-13(20-3)11(8-10)16(18)19/h5,7-9,12,14,17H,4,6,15H2,1-3H3/t12-,14+/m1/s1
InChIKeyPMKDPHVCRSHVSZ-OCCSQVGLSA-N
XLogP2.40
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol (CID 171267608) is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol is COc1ccc([C@H](N)[C@H](O)CCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol?
The InChIKey is PMKDPHVCRSHVSZ-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)4-6-12(17)14(15)10-5-7-13(20-3)11(8-10)16(18)19/h5,7-9,12,14,17H,4,6,15H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171267608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).