5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine

C13H21N3O3 — CID 103388500

IUPAC5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O3/c1-10-12(6-3-7-13(10)16(17)18)15-11(9-19-2)5-4-8-14/h3,6-7,11,15H,4-5,8-9,14H2,1-2H3
InChIKeyBMSAGFZSEWLRSI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.07
Rot. Bonds8

About 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine

5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine (PubChem CID 103388500) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine
PubChem CID103388500
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O3/c1-10-12(6-3-7-13(10)16(17)18)15-11(9-19-2)5-4-8-14/h3,6-7,11,15H,4-5,8-9,14H2,1-2H3
InChIKeyBMSAGFZSEWLRSI-UHFFFAOYSA-N
XLogP2.07
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-N-(2-fluoro-6-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 103390453
5-methoxy-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 103387010
4-N-[3-bromo-2-(methoxymethyl)phenyl]-5-methoxypentane-1,4-diamine
CID 103389429
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
4-N-(4-fluoro-2-methylphenyl)-5-methoxypentane-1,4-diamine
CID 103387298
1-cyclopentyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 106738229
5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
CID 62319650

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine (CID 103388500) is 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine is COCC(CCCN)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine?
The InChIKey is BMSAGFZSEWLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-12(6-3-7-13(10)16(17)18)15-11(9-19-2)5-4-8-14/h3,6-7,11,15H,4-5,8-9,14H2,1-2H3.
What are the key properties of 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine?
5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-(2-methyl-3-nitrophenyl)pentane-1,4-diamine is sourced from PubChem (CID 103388500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).