3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine

C12H19BrN2O — CID 115134422

IUPAC3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine
SMILESCOc1ccc(NC(C)(C)CCN)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-12(2,6-7-14)15-9-4-5-11(16-3)10(13)8-9/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyHOMBQEIRSVATHJ-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.00
Rot. Bonds5

About 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine

3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine (PubChem CID 115134422) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine
PubChem CID115134422
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine
SMILESCOc1ccc(NC(C)(C)CCN)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-12(2,6-7-14)15-9-4-5-11(16-3)10(13)8-9/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyHOMBQEIRSVATHJ-UHFFFAOYSA-N
XLogP3.00
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
2-N-(4-methoxy-3-methylphenyl)-2-methylpropane-1,2-diamine
CID 115131601
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
3-(3-ethyl-4-methoxyanilino)-3-methylbutan-1-ol
CID 115133823
3-N-(2,5-dimethoxy-4-methylphenyl)-3-methylbutane-1,3-diamine
CID 115134457
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
2-amino-N-(3-bromo-4-methoxyphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79811706
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine (CID 115134422) is 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine is COc1ccc(NC(C)(C)CCN)cc1Br.
What is the InChIKey of 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
The InChIKey is HOMBQEIRSVATHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-12(2,6-7-14)15-9-4-5-11(16-3)10(13)8-9/h4-5,8,15H,6-7,14H2,1-3H3.
What are the key properties of 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine?
3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine has a molecular weight of 287.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).