N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine

C16H25N3O2 — CID 62098256

IUPACN-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
SMILESCCCN1CCC(Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O2/c1-4-7-18-8-5-14(6-9-18)17-15-10-12(2)13(3)11-16(15)19(20)21/h10-11,14,17H,4-9H2,1-3H3
InChIKeyYDMAHMBSRJDKOZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.50
Rot. Bonds5

About N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine

N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine (PubChem CID 62098256) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
PubChem CID62098256
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
SMILESCCCN1CCC(Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H25N3O2/c1-4-7-18-8-5-14(6-9-18)17-15-10-12(2)13(3)11-16(15)19(20)21/h10-11,14,17H,4-9H2,1-3H3
InChIKeyYDMAHMBSRJDKOZ-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
2,5-dimethyl-4-nitro-N-(4-propylcyclohexyl)aniline
CID 103145164
N-(3-hydrazinyl-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 80901769

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine (CID 62098256) is N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine is CCCN1CCC(Nc2cc(C)c(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine?
The InChIKey is YDMAHMBSRJDKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-7-18-8-5-14(6-9-18)17-15-10-12(2)13(3)11-16(15)19(20)21/h10-11,14,17H,4-9H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine?
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine has a molecular weight of 291.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine is sourced from PubChem (CID 62098256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).