2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine

C17H26N2O2 — CID 79867091

IUPAC2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine
SMILESCCC(NC1CCCCC1(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O2/c1-4-15(13-8-7-9-14(12-13)19(20)21)18-16-10-5-6-11-17(16,2)3/h7-9,12,15-16,18H,4-6,10-11H2,1-3H3
InChIKeyJRLIJHAWGRSXHA-UHFFFAOYSA-N
MW290.41 g/mol
LogP4.60
Rot. Bonds5

About 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine

2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine (PubChem CID 79867091) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine
PubChem CID79867091
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine
SMILESCCC(NC1CCCCC1(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O2/c1-4-15(13-8-7-9-14(12-13)19(20)21)18-16-10-5-6-11-17(16,2)3/h7-9,12,15-16,18H,4-6,10-11H2,1-3H3
InChIKeyJRLIJHAWGRSXHA-UHFFFAOYSA-N
XLogP4.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 54.60
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

2,2-dimethyl-N-[1-(3-nitrophenyl)butyl]cyclopentan-1-amine
CID 79865885
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
2-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929433
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
3-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785906
[(1R,4S)-4-[[(1R)-1-(3-nitrophenyl)propyl]amino]cyclopent-2-en-1-yl]methanol
CID 99853716
1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
CID 119165383
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
(2S)-2-[(2,2-dimethylcyclohexyl)amino]-2-phenylethanol
CID 107862211
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
CID 109398812

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine?
The IUPAC name of 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine (CID 79867091) is 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine is CCC(NC1CCCCC1(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine?
The InChIKey is JRLIJHAWGRSXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-4-15(13-8-7-9-14(12-13)19(20)21)18-16-10-5-6-11-17(16,2)3/h7-9,12,15-16,18H,4-6,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine?
2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine has a molecular weight of 290.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine is sourced from PubChem (CID 79867091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).