1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine

C11H17BrN2O — CID 115135624

IUPAC1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
SMILESCOc1ccc(NCC(C)(C)N)cc1Br
InChIInChI=1S/C11H17BrN2O/c1-11(2,13)7-14-8-4-5-10(15-3)9(12)6-8/h4-6,14H,7,13H2,1-3H3
InChIKeyJLZRJVWDMVJYEO-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.61
Rot. Bonds4

About 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine

1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine (PubChem CID 115135624) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
PubChem CID115135624
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC Name1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
SMILESCOc1ccc(NCC(C)(C)N)cc1Br
InChIInChI=1S/C11H17BrN2O/c1-11(2,13)7-14-8-4-5-10(15-3)9(12)6-8/h4-6,14H,7,13H2,1-3H3
InChIKeyJLZRJVWDMVJYEO-UHFFFAOYSA-N
XLogP2.61
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.61
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

3-(3-bromo-4-methoxyanilino)-2,2-dimethylpropanenitrile
CID 115233763
3-N-(3-bromo-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115134422
2-amino-N-(3-bromo-4-methoxyphenyl)-2-ethylbutanamide
CID 79813242
2-amino-N-(3-bromo-4-methoxyphenyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79811706
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242707
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
3-bromo-4-methoxy-N-pent-4-ynylaniline
CID 115872040

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine (CID 115135624) is 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine is COc1ccc(NCC(C)(C)N)cc1Br.
What is the InChIKey of 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine?
The InChIKey is JLZRJVWDMVJYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-11(2,13)7-14-8-4-5-10(15-3)9(12)6-8/h4-6,14H,7,13H2,1-3H3.
What are the key properties of 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine?
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115135624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).