1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine

C16H24N2O2 — CID 65421598

IUPAC1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)14-7-9-16(17,10-8-14)11-13-3-5-15(6-4-13)18(19)20/h3-6,12,14H,7-11,17H2,1-2H3
InChIKeyZNRMLCKPRCUEKJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.68
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine

1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 65421598) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
PubChem CID65421598
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
SMILESCC(C)C1CCC(N)(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N2O2/c1-12(2)14-7-9-16(17,10-8-14)11-13-3-5-15(6-4-13)18(19)20/h3-6,12,14H,7-11,17H2,1-2H3
InChIKeyZNRMLCKPRCUEKJ-UHFFFAOYSA-N
XLogP3.68
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
3-ethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65422470
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
4,4-dimethyl-1-[2-(4-nitrophenyl)ethyl]cyclohexan-1-amine
CID 65420963
4-methyl-1-[(3-nitrophenyl)methyl]cyclohexan-1-amine
CID 65419636
1-(furan-3-ylmethyl)-4-propan-2-ylcyclohexan-1-amine
CID 83183625
N-[1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797934
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
3-methyl-1-[2-(4-nitrophenyl)ethyl]cyclohexan-1-amine
CID 65420937
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65421392

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine (CID 65421598) is 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine is CC(C)C1CCC(N)(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
The InChIKey is ZNRMLCKPRCUEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)14-7-9-16(17,10-8-14)11-13-3-5-15(6-4-13)18(19)20/h3-6,12,14H,7-11,17H2,1-2H3.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine?
1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 276.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 65421598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).