N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline

C15H20N2O2 — CID 103276362

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline
SMILESCC1=CC(C)CC(CNc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O2/c1-11-6-12(2)8-13(7-11)10-16-14-4-3-5-15(9-14)17(18)19/h3-6,9,11,13,16H,7-8,10H2,1-2H3
InChIKeyKCBRRJBCMBGMLN-UHFFFAOYSA-N
MW260.34 g/mol
LogP4.00
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline (PubChem CID 103276362) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline
PubChem CID103276362
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline
SMILESCC1=CC(C)CC(CNc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H20N2O2/c1-11-6-12(2)8-13(7-11)10-16-14-4-3-5-15(9-14)17(18)19/h3-6,9,11,13,16H,7-8,10H2,1-2H3
InChIKeyKCBRRJBCMBGMLN-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-5-nitroaniline
CID 103276367
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
3-N-[(3-methylcyclopentyl)methyl]-5-nitro-1-N-propylbenzene-1,3-diamine
CID 107415830
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
3-(3-nitroanilino)propanal
CID 174734242
3-(3-nitroanilino)propan-1-ol
CID 13409919
1-(3-nitroanilino)propan-2-one
CID 141021170
2,4-dibromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276270
3-(3-nitroanilino)propanoic acid
CID 3428930
1-(3-nitroanilino)propan-2-ol
CID 43500225
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline (CID 103276362) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline is CC1=CC(C)CC(CNc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline?
The InChIKey is KCBRRJBCMBGMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-6-12(2)8-13(7-11)10-16-14-4-3-5-15(9-14)17(18)19/h3-6,9,11,13,16H,7-8,10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline has a molecular weight of 260.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 103276362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).