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

C10H15N3O2 — CID 22013780

IUPAC1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(C(N)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-7-2-3-8(9(12)4-5-11)10(6-7)13(14)15/h2-3,6,9H,4-5,11-12H2,1H3
InChIKeyJLZIMMSMBBBZQJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.25
Rot. Bonds4

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

1-(4-methyl-2-nitrophenyl)propane-1,3-diamine (PubChem CID 22013780) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
PubChem CID22013780
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCc1ccc(C(N)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-7-2-3-8(9(12)4-5-11)10(6-7)13(14)15/h2-3,6,9H,4-5,11-12H2,1H3
InChIKeyJLZIMMSMBBBZQJ-UHFFFAOYSA-N
XLogP1.25
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.25
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

(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
(1S)-2,2,2-trifluoro-1-(4-methyl-2-nitrophenyl)ethanamine
CID 66510237
(1R)-1-(4-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171206054
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
(1S)-3-fluoro-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 171225652
2-[1-(4-methyl-2-nitrophenyl)-2-nitroethyl]sulfanylethanamine
CID 3008558
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
(1R)-1-(2-nitrophenyl)butane-1,4-diamine
CID 171198283
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743
6-[(1S)-1,3-diaminopropyl]-3-methyl-2-nitrophenol;hydrochloride
CID 171255273
(1S)-1-(4-fluoro-2-nitrophenyl)-4-methylpentan-1-amine
CID 171225670

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine (CID 22013780) is 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine is Cc1ccc(C(N)CCN)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is JLZIMMSMBBBZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7-2-3-8(9(12)4-5-11)10(6-7)13(14)15/h2-3,6,9H,4-5,11-12H2,1H3.
What are the key properties of 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine?
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 209.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 22013780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).