N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine

C16H19N3O2 — CID 115981556

IUPACN'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESCc1cc(NCCC(N)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-9-14(11-15(10-12)19(20)21)18-8-7-16(17)13-5-3-2-4-6-13/h2-6,9-11,16,18H,7-8,17H2,1H3
InChIKeyPOMKHJXHGLBSEL-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.41
Rot. Bonds6

About N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine

N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine (PubChem CID 115981556) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
PubChem CID115981556
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
SMILESCc1cc(NCCC(N)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-9-14(11-15(10-12)19(20)21)18-8-7-16(17)13-5-3-2-4-6-13/h2-6,9-11,16,18H,7-8,17H2,1H3
InChIKeyPOMKHJXHGLBSEL-UHFFFAOYSA-N
XLogP3.41
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
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

1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
2-(3-methyl-5-nitroanilino)-1-phenylethanol
CID 115981217
N'-(2-chloro-4-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505446
N'-(5-bromo-2-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 80505167
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
2-methyl-1-(3-methyl-5-nitrophenyl)-2-phenylpropan-1-amine
CID 43825519
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651

Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine?
The IUPAC name of N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine (CID 115981556) is N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine?
The canonical SMILES for N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine is Cc1cc(NCCC(N)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine?
The InChIKey is POMKHJXHGLBSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-9-14(11-15(10-12)19(20)21)18-8-7-16(17)13-5-3-2-4-6-13/h2-6,9-11,16,18H,7-8,17H2,1H3.
What are the key properties of N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine?
N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine is sourced from PubChem (CID 115981556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).