1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine

C16H25N3O2 — CID 79117559

IUPAC1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H25N3O2/c1-12(13-5-4-6-16(11-13)19(20)21)18(3)15-9-7-14(17-2)8-10-15/h4-6,11-12,14-15,17H,7-10H2,1-3H3
InChIKeyWRGYYFWLGSXXFN-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds5

About 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine

1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine (PubChem CID 79117559) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
PubChem CID79117559
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H25N3O2/c1-12(13-5-4-6-16(11-13)19(20)21)18(3)15-9-7-14(17-2)8-10-15/h4-6,11-12,14-15,17H,7-10H2,1-3H3
InChIKeyWRGYYFWLGSXXFN-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.12
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

N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
CID 66182931
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
4-[methyl-[1-(3-nitrophenyl)ethyl]amino]oxolane-3-carboxylic acid
CID 66266882
1-cyclopentyl-N-[1-(3-nitrophenyl)ethyl]ethanamine
CID 55097157
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 92514415

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine (CID 79117559) is 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine is CNC1CCC(N(C)C(C)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine?
The InChIKey is WRGYYFWLGSXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12(13-5-4-6-16(11-13)19(20)21)18(3)15-9-7-14(17-2)8-10-15/h4-6,11-12,14-15,17H,7-10H2,1-3H3.
What are the key properties of 1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine?
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine has a molecular weight of 291.39 g/mol, XLogP of 3.12, 5 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-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 79117559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).