N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine

C17H20N2O2 — CID 142706091

IUPACN-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESCc1ccc([N+](=O)[O-])c(CNCCCc2ccccc2)c1
InChIInChI=1S/C17H20N2O2/c1-14-9-10-17(19(20)21)16(12-14)13-18-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3
InChIKeyVEEQWIHUABELBT-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.63
Rot. Bonds7

About N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine

N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 142706091) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine
PubChem CID142706091
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine
SMILESCc1ccc([N+](=O)[O-])c(CNCCCc2ccccc2)c1
InChIInChI=1S/C17H20N2O2/c1-14-9-10-17(19(20)21)16(12-14)13-18-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3
InChIKeyVEEQWIHUABELBT-UHFFFAOYSA-N
XLogP3.63
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
CID 161111304
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
CID 23544317
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N-[(2-methyl-6-nitrophenyl)methyl]-2-phenylethanamine
CID 142706104
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine (CID 142706091) is N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine is Cc1ccc([N+](=O)[O-])c(CNCCCc2ccccc2)c1.
What is the InChIKey of N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is VEEQWIHUABELBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-14-9-10-17(19(20)21)16(12-14)13-18-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18H,5,8,11,13H2,1H3.
What are the key properties of N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine?
N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 284.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-nitrophenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 142706091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).