N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine

C10H15N3O2 — CID 5276854

IUPACN'-(4-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyFKZUPMCBVURANR-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.66
Rot. Bonds5

About N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine

N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine (PubChem CID 5276854) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-methyl-2-nitrophenyl)propane-1,3-diamine
PubChem CID5276854
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC NameN'-(4-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
InChIKeyFKZUPMCBVURANR-UHFFFAOYSA-N
XLogP1.66
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Trifluralin
CID 5569
Pendimethalin
CID 38479
Benfluralin
CID 2319
Butralin
CID 36565
Ethalfluralin
CID 41381
Isopropalin
CID 36606
4-Methyl-2-nitroaniline
CID 6978
1,2-Benzenediamine, 3-nitro-N2-propyl-5-(trifluoromethyl)-
CID 3091255
N-(3-Aminopropyl)-2-nitrobenzenamine
CID 3581192
6-Nitro-m-toluidine
CID 11356
Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine (CID 5276854) is N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine is Cc1ccc(NCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is FKZUPMCBVURANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3.
What are the key properties of N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 209.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 5276854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).