1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine

C11H17N3O3 — CID 113393164

IUPAC1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
SMILESCOc1cccc(NCCC(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-8(12)6-7-13-9-4-3-5-10(17-2)11(9)14(15)16/h3-5,8,13H,6-7,12H2,1-2H3
InChIKeyWZMYQRCEDDDSCE-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds6

About 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine

1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine (PubChem CID 113393164) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
PubChem CID113393164
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
SMILESCOc1cccc(NCCC(C)N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-8(12)6-7-13-9-4-3-5-10(17-2)11(9)14(15)16/h3-5,8,13H,6-7,12H2,1-2H3
InChIKeyWZMYQRCEDDDSCE-UHFFFAOYSA-N
XLogP1.75
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
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

N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
CID 113457847
3-hydrazinyl-N-(3-methylbutyl)-2-nitroaniline
CID 80931845
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-[2-(cyclopropylmethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 104917558
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine (CID 113393164) is 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine is COc1cccc(NCCC(C)N)c1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine?
The InChIKey is WZMYQRCEDDDSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(12)6-7-13-9-4-3-5-10(17-2)11(9)14(15)16/h3-5,8,13H,6-7,12H2,1-2H3.
What are the key properties of 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine?
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine has a molecular weight of 239.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 113393164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).