3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline

C16H24N2O2 — CID 107448438

IUPAC3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(NC2CCCC(C(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O2/c1-11(2)13-5-4-6-14(10-13)17-15-7-8-16(18(19)20)12(3)9-15/h7-9,11,13-14,17H,4-6,10H2,1-3H3
InChIKeyXHZVVFFQGPZNFL-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.53
Rot. Bonds4

About 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline

3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline (PubChem CID 107448438) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
PubChem CID107448438
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(NC2CCCC(C(C)C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O2/c1-11(2)13-5-4-6-14(10-13)17-15-7-8-16(18(19)20)12(3)9-15/h7-9,11,13-14,17H,4-6,10H2,1-3H3
InChIKeyXHZVVFFQGPZNFL-UHFFFAOYSA-N
XLogP4.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.53
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

4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646
N-(3-ethylcyclopentyl)-3-methyl-4-nitroaniline
CID 64501556
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
3-chloro-4-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 82864304
3,5-dimethyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447823
4-bromo-3,5-dimethyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107571665
1-cyclopentyl-N-(3-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133320329
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline (CID 107448438) is 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline is Cc1cc(NC2CCCC(C(C)C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline?
The InChIKey is XHZVVFFQGPZNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(2)13-5-4-6-14(10-13)17-15-7-8-16(18(19)20)12(3)9-15/h7-9,11,13-14,17H,4-6,10H2,1-3H3.
What are the key properties of 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline?
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline has a molecular weight of 276.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 107448438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).