6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol

C14H20N2O3 — CID 171255254

IUPAC6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
SMILESCc1ccc([C@@H](N)C2CCCCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-9-7-8-11(14(17)13(9)16(18)19)12(15)10-5-3-2-4-6-10/h7-8,10,12,17H,2-6,15H2,1H3/t12-/m0/s1
InChIKeyHKSUYPBPVOSAEX-LBPRGKRZSA-N
MW264.32 g/mol
LogP3.19
Rot. Bonds3

About 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol

6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol (PubChem CID 171255254) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol.

Molecular Properties

Compound Name6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
PubChem CID171255254
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol
SMILESCc1ccc([C@@H](N)C2CCCCC2)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-9-7-8-11(14(17)13(9)16(18)19)12(15)10-5-3-2-4-6-10/h7-8,10,12,17H,2-6,15H2,1H3/t12-/m0/s1
InChIKeyHKSUYPBPVOSAEX-LBPRGKRZSA-N
XLogP3.19
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131556344
6-[(R)-amino(cyclopropyl)methyl]-3-methyl-2-nitrophenol
CID 131475393
6-[(R)-amino(oxan-4-yl)methyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258604
6-[(S)-amino(cyclohexyl)methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253430
6-[(1R)-1-aminoprop-2-enyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171258574
6-[(1R)-1-aminopropyl]-3-methyl-2-nitrophenol
CID 131506151
2-[(S)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171255305
2-[(R)-amino(cyclobutyl)methyl]-6-methyl-3-nitrophenol
CID 171258648
6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171255273
6-[(1R)-1-aminobutyl]-3-methyl-2-nitrophenol
CID 171258607
2-[(R)-amino(cyclopentyl)methyl]-6-methylphenol;hydrochloride
CID 171212510
2-[(S)-amino(cyclohexyl)methyl]-4-fluoro-6-nitrophenol
CID 171255475

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol?
The IUPAC name of 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol (CID 171255254) is 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol.
What is the SMILES notation for 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol?
The canonical SMILES for 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol is Cc1ccc([C@@H](N)C2CCCCC2)c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol?
The InChIKey is HKSUYPBPVOSAEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-7-8-11(14(17)13(9)16(18)19)12(15)10-5-3-2-4-6-10/h7-8,10,12,17H,2-6,15H2,1H3/t12-/m0/s1.
What are the key properties of 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol?
6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol has a molecular weight of 264.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-amino(cyclohexyl)methyl]-3-methyl-2-nitrophenol is sourced from PubChem (CID 171255254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).