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

C11H17N3O3 — CID 63251342

IUPAC1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
SMILESCOc1ccc(NCCC(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-8(12)5-6-13-10-4-3-9(17-2)7-11(10)14(15)16/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyUDQSYFGQUODTQO-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds6

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

1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine (PubChem CID 63251342) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
PubChem CID63251342
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
SMILESCOc1ccc(NCCC(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3/c1-8(12)5-6-13-10-4-3-9(17-2)7-11(10)14(15)16/h3-4,7-8,13H,5-6,12H2,1-2H3
InChIKeyUDQSYFGQUODTQO-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': 'anil_di_alk_C(246)', '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

4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine (CID 63251342) is 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine is COc1ccc(NCCC(C)N)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine?
The InChIKey is UDQSYFGQUODTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(12)5-6-13-10-4-3-9(17-2)7-11(10)14(15)16/h3-4,7-8,13H,5-6,12H2,1-2H3.
What are the key properties of 1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine?
1-N-(4-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-(4-methoxy-2-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 63251342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).