1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine

C15H23N3O2 — CID 79110649

IUPAC1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C15H23N3O2/c1-11-10-14(8-9-15(11)18(19)20)17(3)13-6-4-12(16-2)5-7-13/h8-10,12-13,16H,4-7H2,1-3H3
InChIKeyRVOIIBNCDTUTTK-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.87
Rot. Bonds4

About 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine

1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine (PubChem CID 79110649) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
PubChem CID79110649
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C15H23N3O2/c1-11-10-14(8-9-15(11)18(19)20)17(3)13-6-4-12(16-2)5-7-13/h8-10,12-13,16H,4-7H2,1-3H3
InChIKeyRVOIIBNCDTUTTK-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N,N-bis(methylamino)-4-nitroaniline
CID 67941499
2-methyl-4-[methyl-[4-(methylamino)cyclohexyl]amino]benzamide
CID 81279279
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
CID 102675216
N,3-dimethyl-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 27859420
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
4-(3-methyl-4-nitroanilino)cyclohexan-1-ol
CID 43381665
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
CID 115766646

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine (CID 79110649) is 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine is CNC1CCC(N(C)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
The InChIKey is RVOIIBNCDTUTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-10-14(8-9-15(11)18(19)20)17(3)13-6-4-12(16-2)5-7-13/h8-10,12-13,16H,4-7H2,1-3H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine?
1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine has a molecular weight of 277.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dimethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 79110649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).