4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine

C21H33N3O3 — CID 23734149

IUPAC4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1ccc(CN(CC2CCCCC2)C2CCC(N)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H33N3O3/c1-27-21-12-7-17(13-20(21)24(25)26)15-23(14-16-5-3-2-4-6-16)19-10-8-18(22)9-11-19/h7,12-13,16,18-19H,2-6,8-11,14-15,22H2,1H3
InChIKeyJRGDZLUFFPZANR-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.26
Rot. Bonds7

About 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine

4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine (PubChem CID 23734149) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine
PubChem CID23734149
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine
SMILESCOc1ccc(CN(CC2CCCCC2)C2CCC(N)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H33N3O3/c1-27-21-12-7-17(13-20(21)24(25)26)15-23(14-16-5-3-2-4-6-16)19-10-8-18(22)9-11-19/h7,12-13,16,18-19H,2-6,8-11,14-15,22H2,1H3
InChIKeyJRGDZLUFFPZANR-UHFFFAOYSA-N
XLogP4.26
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
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

4-N-(cyclohexylmethyl)-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23769453
4-[(4-methoxy-3-nitrophenyl)methyl-[(3-methoxyphenyl)methyl]amino]cyclohexan-1-ol
CID 86885959
4-N-[(4-tert-butylphenyl)methyl]-4-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23851495
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
2-[[(4-methoxy-3-nitrophenyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 109397985
N-[4-[[(4-aminocyclohexyl)-(cyclohexylmethyl)amino]methyl]phenyl]acetamide
CID 23853695
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
trans-(1R,2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]cyclopentan-1-amine
CID 177331705
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine (CID 23734149) is 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine is COc1ccc(CN(CC2CCCCC2)C2CCC(N)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
The InChIKey is JRGDZLUFFPZANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-27-21-12-7-17(13-20(21)24(25)26)15-23(14-16-5-3-2-4-6-16)19-10-8-18(22)9-11-19/h7,12-13,16,18-19H,2-6,8-11,14-15,22H2,1H3.
What are the key properties of 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine?
4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine has a molecular weight of 375.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclohexylmethyl)-4-N-[(4-methoxy-3-nitrophenyl)methyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 23734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).