3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine

C16H24N2O2 — CID 60875578

IUPAC3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
SMILESCC1CC(NCc2ccc([N+](=O)[O-])cc2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-12-8-14(10-16(2,3)9-12)17-11-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,17H,8-11H2,1-3H3
InChIKeyJIEKYRQCCIXOTQ-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.90
Rot. Bonds4

About 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine

3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine (PubChem CID 60875578) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
PubChem CID60875578
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
SMILESCC1CC(NCc2ccc([N+](=O)[O-])cc2)CC(C)(C)C1
InChIInChI=1S/C16H24N2O2/c1-12-8-14(10-16(2,3)9-12)17-11-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,17H,8-11H2,1-3H3
InChIKeyJIEKYRQCCIXOTQ-UHFFFAOYSA-N
XLogP3.90
TPSA55.17 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 ≤ 53.90
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

5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
CID 79941551
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
2,2-dimethyl-N-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 79831906
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
2,6-dimethyl-N-[(4-nitrophenyl)methyl]piperidin-1-amine
CID 83006812
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
2-methyl-N-[(4-nitrophenyl)methyl]thian-3-amine
CID 79957396
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine?
The IUPAC name of 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine (CID 60875578) is 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine is CC1CC(NCc2ccc([N+](=O)[O-])cc2)CC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine?
The InChIKey is JIEKYRQCCIXOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-8-14(10-16(2,3)9-12)17-11-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,17H,8-11H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine?
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine has a molecular weight of 276.38 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 60875578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).