4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

C15H21ClN2O2 — CID 81321504

IUPAC4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21ClN2O2/c1-10-9-15(2,3)7-6-13(10)17-11-4-5-12(16)14(8-11)18(19)20/h4-5,8,10,13,17H,6-7,9H2,1-3H3
InChIKeyHUOHRWWPFUCJDQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.87
Rot. Bonds3

About 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline

4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (PubChem CID 81321504) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
PubChem CID81321504
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
SMILESCC1CC(C)(C)CCC1Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21ClN2O2/c1-10-9-15(2,3)7-6-13(10)17-11-4-5-12(16)14(8-11)18(19)20/h4-5,8,10,13,17H,6-7,9H2,1-3H3
InChIKeyHUOHRWWPFUCJDQ-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.87
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
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321658
4-chloro-3-(trifluoromethyl)-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81303206
4-chloro-N-(2-methoxycyclohexyl)-3-nitroaniline
CID 43785754
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564
4-[(3,3-dimethylcyclopentyl)amino]-2-nitrobenzoic acid
CID 114547008
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
2,4,4-trimethyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 103114591
2,6-dichloro-4-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 83076812
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The IUPAC name of 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline (CID 81321504) is 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline.
What is the SMILES notation for 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The canonical SMILES for 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is CC1CC(C)(C)CCC1Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
The InChIKey is HUOHRWWPFUCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-9-15(2,3)7-6-13(10)17-11-4-5-12(16)14(8-11)18(19)20/h4-5,8,10,13,17H,6-7,9H2,1-3H3.
What are the key properties of 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline?
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline has a molecular weight of 296.80 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline is sourced from PubChem (CID 81321504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).