1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine

C20H31N3O2 — CID 44533600

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2
InChIKeyFRPIJXDXNZRUCG-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.98
Rot. Bonds7

About 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine (PubChem CID 44533600) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
PubChem CID44533600
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1
InChIInChI=1S/C20H31N3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2
InChIKeyFRPIJXDXNZRUCG-UHFFFAOYSA-N
XLogP3.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.98
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-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207923
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide
CID 44535910
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-N,2-N-bis[(3-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040610
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
2-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62367003
4-[[(3-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963132
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115980411
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine (CID 44533600) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cccc(CNCC2CCN(CC3CCCCC3)CC2)c1.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The InChIKey is FRPIJXDXNZRUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c24-23(25)20-8-4-7-19(13-20)15-21-14-17-9-11-22(12-10-17)16-18-5-2-1-3-6-18/h4,7-8,13,17-18,21H,1-3,5-6,9-12,14-16H2.
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine has a molecular weight of 345.49 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 44533600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).