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

C12H19BrN2O — CID 115201089

IUPACN'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CCCCN)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-15(8-4-3-7-14)10-5-6-12(16-2)11(13)9-10/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyJZRQXJSZVPMYFV-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.63
Rot. Bonds6

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

N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine (PubChem CID 115201089) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
PubChem CID115201089
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC NameN'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
SMILESCOc1ccc(N(C)CCCCN)cc1Br
InChIInChI=1S/C12H19BrN2O/c1-15(8-4-3-7-14)10-5-6-12(16-2)11(13)9-10/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyJZRQXJSZVPMYFV-UHFFFAOYSA-N
XLogP2.63
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-tert-butyl-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201080
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
N'-(2-methoxy-5-methylphenyl)-N'-methylbutane-1,4-diamine
CID 94259004
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210208
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285
[3-[(3-bromo-4-methoxy-N-methylanilino)methyl]oxetan-3-yl]methanol
CID 115248882
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201775
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
N'-[2-(5-bromo-2-methoxyphenyl)ethyl]-N'-methylbutane-1,4-diamine
CID 115201513
N'-[(3-bromo-4-methoxyphenyl)methyl]-N'-[(4-chlorophenyl)methyl]propane-1,3-diamine
CID 23995882
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine (CID 115201089) is N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine is COc1ccc(N(C)CCCCN)cc1Br.
What is the InChIKey of N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine?
The InChIKey is JZRQXJSZVPMYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-15(8-4-3-7-14)10-5-6-12(16-2)11(13)9-10/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine?
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine has a molecular weight of 287.20 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 115201089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).