4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine

C14H21N3O3 — CID 79111166

IUPAC4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ccc([N+](=O)[O-])c(OC)c2)CC1
InChIInChI=1S/C14H21N3O3/c1-15-10-3-5-11(6-4-10)16-12-7-8-13(17(18)19)14(9-12)20-2/h7-11,15-16H,3-6H2,1-2H3
InChIKeyXLCMZIKTCRVYDH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.55
Rot. Bonds5

About 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine

4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 79111166) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID79111166
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ccc([N+](=O)[O-])c(OC)c2)CC1
InChIInChI=1S/C14H21N3O3/c1-15-10-3-5-11(6-4-10)16-12-7-8-13(17(18)19)14(9-12)20-2/h7-11,15-16H,3-6H2,1-2H3
InChIKeyXLCMZIKTCRVYDH-UHFFFAOYSA-N
XLogP2.55
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
furan-3-yl-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]methanone
CID 71998100
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 86709974
N-(3-methoxy-4-nitrophenyl)-2-phenyloxan-4-amine
CID 133474059
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
CID 133320558
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
3-(difluoromethyl)-N-(4-methoxycyclohexyl)-4-nitroaniline
CID 91094744
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine (CID 79111166) is 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2ccc([N+](=O)[O-])c(OC)c2)CC1.
What is the InChIKey of 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is XLCMZIKTCRVYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-10-3-5-11(6-4-10)16-12-7-8-13(17(18)19)14(9-12)20-2/h7-11,15-16H,3-6H2,1-2H3.
What are the key properties of 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).