N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine

C17H20N4O4 — CID 58611252

IUPACN,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-12-10-14(4-6-16(12)20(22)23)18-8-3-9-19-15-5-7-17(21(24)25)13(2)11-15/h4-7,10-11,18-19H,3,8-9H2,1-2H3
InChIKeyMJBNVAAWTZIMSC-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.03
Rot. Bonds8

About N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine (PubChem CID 58611252) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
PubChem CID58611252
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCc1cc(NCCCNc2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4/c1-12-10-14(4-6-16(12)20(22)23)18-8-3-9-19-15-5-7-17(21(24)25)13(2)11-15/h4-7,10-11,18-19H,3,8-9H2,1-2H3
InChIKeyMJBNVAAWTZIMSC-UHFFFAOYSA-N
XLogP4.03
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 106337440
2,5-dimethyl-N-[2-(3-methyl-4-nitroanilino)ethyl]benzenesulfonamide
CID 55828216
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
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CID 133271443

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine (CID 58611252) is N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine is Cc1cc(NCCCNc2ccc([N+](=O)[O-])c(C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine?
The InChIKey is MJBNVAAWTZIMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-12-10-14(4-6-16(12)20(22)23)18-8-3-9-19-15-5-7-17(21(24)25)13(2)11-15/h4-7,10-11,18-19H,3,8-9H2,1-2H3.
What are the key properties of N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine?
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine has a molecular weight of 344.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 58611252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).