3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline

C15H22N2O2 — CID 43718007

IUPAC3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-11-7-13(10-15(2,3)9-11)16-12-5-4-6-14(8-12)17(18)19/h4-6,8,11,13,16H,7,9-10H2,1-3H3
InChIKeyDCUIDHXPIDGEQN-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.22
Rot. Bonds3

About 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline

3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline (PubChem CID 43718007) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
PubChem CID43718007
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
SMILESCC1CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-11-7-13(10-15(2,3)9-11)16-12-5-4-6-14(8-12)17(18)19/h4-6,8,11,13,16H,7,9-10H2,1-3H3
InChIKeyDCUIDHXPIDGEQN-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-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
3-(3-nitroanilino)cyclopentane-1-carboxylic acid
CID 66031984
3-(trifluoromethoxy)-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43108619
ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321933
3,3,5-trimethyl-N-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 60875578
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271
N-[3-(4-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718063
N-[3-(4-bromophenyl)cyclobutyl]-3-nitroaniline
CID 43718064
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43721505
4-methyl-3-(trifluoromethyl)-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63456101
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline?
The IUPAC name of 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline (CID 43718007) is 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline.
What is the SMILES notation for 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline?
The canonical SMILES for 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline is CC1CC(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C1.
What is the InChIKey of 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline?
The InChIKey is DCUIDHXPIDGEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-7-13(10-15(2,3)9-11)16-12-5-4-6-14(8-12)17(18)19/h4-6,8,11,13,16H,7,9-10H2,1-3H3.
What are the key properties of 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline?
3-nitro-N-(3,3,5-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 3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline is sourced from PubChem (CID 43718007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).