N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline

C32H38N4O2 — CID 161111304

IUPACN-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
SMILESCc1ccc(N)c(CNCCc2ccccc2)c1.Cc1ccc([N+](=O)[O-])c(CNCCc2ccccc2)c1
InChIInChI=1S/C16H18N2O2.C16H20N2/c1-13-7-8-16(18(19)20)15(11-13)12-17-10-9-14-5-3-2-4-6-14;1-13-7-8-16(17)15(11-13)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3;2-8,11,18H,9-10,12,17H2,1H3
InChIKeyUJSOHZDHBVTBTC-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.15
Rot. Bonds11

About N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline

N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline (PubChem CID 161111304) has the molecular formula C32H38N4O2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
PubChem CID161111304
Molecular FormulaC32H38N4O2
Molecular Weight510.68 g/mol
Exact Mass510.30
IUPAC NameN-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline
SMILESCc1ccc(N)c(CNCCc2ccccc2)c1.Cc1ccc([N+](=O)[O-])c(CNCCc2ccccc2)c1
InChIInChI=1S/C16H18N2O2.C16H20N2/c1-13-7-8-16(18(19)20)15(11-13)12-17-10-9-14-5-3-2-4-6-14;1-13-7-8-16(17)15(11-13)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3;2-8,11,18H,9-10,12,17H2,1H3
InChIKeyUJSOHZDHBVTBTC-UHFFFAOYSA-N
XLogP6.15
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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]-3-phenylpropan-1-amine
CID 142706091
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
2-[(benzylamino)methyl]-4-methylaniline
CID 12628937
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
2-[[2-(3-methylphenyl)ethylamino]methyl]aniline
CID 66418651
N-[(2-methyl-6-nitrophenyl)methyl]-2-phenylethanamine
CID 142706104
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
4-methyl-2-(3-phenylpropyl)aniline
CID 67787992
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline?
The IUPAC name of N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline (CID 161111304) is N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline.
What is the SMILES notation for N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline?
The canonical SMILES for N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline is Cc1ccc(N)c(CNCCc2ccccc2)c1.Cc1ccc([N+](=O)[O-])c(CNCCc2ccccc2)c1.
What is the InChIKey of N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline?
The InChIKey is UJSOHZDHBVTBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.C16H20N2/c1-13-7-8-16(18(19)20)15(11-13)12-17-10-9-14-5-3-2-4-6-14;1-13-7-8-16(17)15(11-13)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,17H,9-10,12H2,1H3;2-8,11,18H,9-10,12,17H2,1H3.
What are the key properties of N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline?
N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline has a molecular weight of 510.68 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-nitrophenyl)methyl]-2-phenylethanamine;4-methyl-2-[(2-phenylethylamino)methyl]aniline is sourced from PubChem (CID 161111304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).