N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline

C15H20N2O2 — CID 103144978

IUPACN-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCC1CC=CCC1
InChIInChI=1S/C15H20N2O2/c1-11-9-15(17(18)19)12(2)8-14(11)16-10-13-6-4-3-5-7-13/h3-4,8-9,13,16H,5-7,10H2,1-2H3
InChIKeyFVLVRLKMEUDEAC-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.98
Rot. Bonds4

About N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline

N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline (PubChem CID 103144978) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
PubChem CID103144978
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(C)cc1NCC1CC=CCC1
InChIInChI=1S/C15H20N2O2/c1-11-9-15(17(18)19)12(2)8-14(11)16-10-13-6-4-3-5-7-13/h3-4,8-9,13,16H,5-7,10H2,1-2H3
InChIKeyFVLVRLKMEUDEAC-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-bromo-N-(cyclohex-3-en-1-ylmethyl)-4-methyl-5-nitroaniline
CID 104815007
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethyl-5-nitroaniline
CID 104757629
5-chloro-N-(cycloheptylmethyl)-2-methyl-4-nitroaniline
CID 104667823
3-(cyclohex-3-en-1-ylmethylamino)-N,4-dimethylbenzenesulfonamide
CID 43752019
N-(cyclopropylmethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267584
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-4-nitroaniline
CID 103269379
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
N-cyclohex-3-en-1-yl-4-methyl-5-nitropyridin-2-amine
CID 79177090
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357
3-(cyclopropylamino)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
CID 103145444

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline (CID 103144978) is N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(C)cc1NCC1CC=CCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline?
The InChIKey is FVLVRLKMEUDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-9-15(17(18)19)12(2)8-14(11)16-10-13-6-4-3-5-7-13/h3-4,8-9,13,16H,5-7,10H2,1-2H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline?
N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline has a molecular weight of 260.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2,5-dimethyl-4-nitroaniline is sourced from PubChem (CID 103144978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).