4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

C15H22N2O2 — CID 81321658

IUPAC4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O2/c1-11-10-15(2,3)9-8-14(11)16-12-4-6-13(7-5-12)17(18)19/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyHHCBWPCRZFWSDA-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.22
Rot. Bonds3

About 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81321658) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81321658
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O2/c1-11-10-15(2,3)9-8-14(11)16-12-4-6-13(7-5-12)17(18)19/h4-7,11,14,16H,8-10H2,1-3H3
InChIKeyHHCBWPCRZFWSDA-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.22
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

3-chloro-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 82865048
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
4-ethyl-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321095
N,N-dimethyl-4-[(2,4,4-trimethylcyclohexyl)amino]benzamide
CID 81302611
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
2-N,2-N-dimethyl-5-N-(2,4,4-trimethylcyclohexyl)pyridine-2,5-diamine
CID 81320943
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
4-(1,3,4-oxadiazol-2-yl)-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81303113
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81303206

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81321658) is 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is HHCBWPCRZFWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-10-15(2,3)9-8-14(11)16-12-4-6-13(7-5-12)17(18)19/h4-7,11,14,16H,8-10H2,1-3H3.
What are the key properties of 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 262.35 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81321658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).