N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

C15H23N3O2 — CID 61207923

IUPACN-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCC(C)N1CCC(CNCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)17-7-6-14(11-17)10-16-9-13-4-3-5-15(8-13)18(19)20/h3-5,8,12,14,16H,6-7,9-11H2,1-2H3
InChIKeyKBVKDTABUJOLIR-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.41
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (PubChem CID 61207923) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
PubChem CID61207923
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCC(C)N1CCC(CNCc2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H23N3O2/c1-12(2)17-7-6-14(11-17)10-16-9-13-4-3-5-15(8-13)18(19)20/h3-5,8,12,14,16H,6-7,9-11H2,1-2H3
InChIKeyKBVKDTABUJOLIR-UHFFFAOYSA-N
XLogP2.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.41
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-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-[(3-nitrophenyl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
CID 119126966
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
CID 44533600
2-methyl-1-[(3-nitrophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318207
4-[[(1-propan-2-ylpyrrolidin-3-yl)methylamino]methyl]benzene-1,2-diol
CID 61208305
1-(3-nitrophenyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]urea
CID 47085310
N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61206805
N-(1H-indol-5-ylmethyl)-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 102910344
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207553
N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide
CID 44535910
1-(1-propan-2-ylpyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 61208893

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (CID 61207923) is N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is CC(C)N1CCC(CNCc2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The InChIKey is KBVKDTABUJOLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(2)17-7-6-14(11-17)10-16-9-13-4-3-5-15(8-13)18(19)20/h3-5,8,12,14,16H,6-7,9-11H2,1-2H3.
What are the key properties of N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine has a molecular weight of 277.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 61207923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).