4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol

C13H18N2O3 — CID 28615203

IUPAC4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cccc(CNC2CCC(O)CC2)c1
InChIInChI=1S/C13H18N2O3/c16-13-6-4-11(5-7-13)14-9-10-2-1-3-12(8-10)15(17)18/h1-3,8,11,13-14,16H,4-7,9H2
InChIKeyYYNKNGRLMZDUEN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.99
Rot. Bonds4

About 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol

4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol (PubChem CID 28615203) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
PubChem CID28615203
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cccc(CNC2CCC(O)CC2)c1
InChIInChI=1S/C13H18N2O3/c16-13-6-4-11(5-7-13)14-9-10-2-1-3-12(8-10)15(17)18/h1-3,8,11,13-14,16H,4-7,9H2
InChIKeyYYNKNGRLMZDUEN-UHFFFAOYSA-N
XLogP1.99
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.99
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

N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
4-[(3-cyclopropylphenyl)methylamino]cyclohexan-1-ol
CID 79979684
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
2-cyclopropyl-N-[(3-nitrophenyl)methyl]oxolan-3-amine
CID 103864594

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol (CID 28615203) is 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol is O=[N+]([O-])c1cccc(CNC2CCC(O)CC2)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol?
The InChIKey is YYNKNGRLMZDUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-13-6-4-11(5-7-13)14-9-10-2-1-3-12(8-10)15(17)18/h1-3,8,11,13-14,16H,4-7,9H2.
What are the key properties of 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol?
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol has a molecular weight of 250.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 28615203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).