1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine

C16H23N3O2 — CID 119124367

IUPAC1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
SMILESC=C(C)CN1CCC(NCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O2/c1-13(2)12-18-9-7-15(8-10-18)17-11-14-5-3-4-6-16(14)19(20)21/h3-6,15,17H,1,7-12H2,2H3
InChIKeyXNFPJMVUWBNLPL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine

1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 119124367) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
PubChem CID119124367
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine
SMILESC=C(C)CN1CCC(NCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23N3O2/c1-13(2)12-18-9-7-15(8-10-18)17-11-14-5-3-4-6-16(14)19(20)21/h3-6,15,17H,1,7-12H2,2H3
InChIKeyXNFPJMVUWBNLPL-UHFFFAOYSA-N
XLogP2.72
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 119124375
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
8-tert-butyl-N-[(2-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 58964801
N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 119124259
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine (CID 119124367) is 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine is C=C(C)CN1CCC(NCc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is XNFPJMVUWBNLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13(2)12-18-9-7-15(8-10-18)17-11-14-5-3-4-6-16(14)19(20)21/h3-6,15,17H,1,7-12H2,2H3.
What are the key properties of 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine?
1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 289.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-N-[(2-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 119124367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).