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

C13H21N3O3 — CID 80744282

IUPAC2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCOc1cc(NC(CN)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-9(2)4-11(8-14)15-10-5-12(16(17)18)7-13(6-10)19-3/h5-7,9,11,15H,4,8,14H2,1-3H3
InChIKeyLNLKWMBVXQTNCW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds7

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

2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine (PubChem CID 80744282) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
PubChem CID80744282
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
SMILESCOc1cc(NC(CN)CC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-9(2)4-11(8-14)15-10-5-12(16(17)18)7-13(6-10)19-3/h5-7,9,11,15H,4,8,14H2,1-3H3
InChIKeyLNLKWMBVXQTNCW-UHFFFAOYSA-N
XLogP2.39
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
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

3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
N-(2,6-dimethylheptan-4-yl)-3,5-dimethoxyaniline
CID 28531809
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
2-N-(3-ethoxy-5-nitrophenyl)propane-1,2-diamine
CID 80742783
N-(2,6-dimethylheptan-4-yl)-3-fluoro-5-nitroaniline
CID 107334601
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732876

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine?
The IUPAC name of 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine (CID 80744282) is 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine is COc1cc(NC(CN)CC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine?
The InChIKey is LNLKWMBVXQTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)4-11(8-14)15-10-5-12(16(17)18)7-13(6-10)19-3/h5-7,9,11,15H,4,8,14H2,1-3H3.
What are the key properties of 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine?
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 80744282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).