N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine

C12H19BrN2 — CID 61415517

IUPACN'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h4-6,9H,2-3,7-8,10,14H2,1H3
InChIKeyUMJYBQWIJYEBPG-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.62
Rot. Bonds6

About N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine

N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine (PubChem CID 61415517) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
PubChem CID61415517
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC NameN'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)Cc1cccc(Br)c1
InChIInChI=1S/C12H19BrN2/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h4-6,9H,2-3,7-8,10,14H2,1H3
InChIKeyUMJYBQWIJYEBPG-UHFFFAOYSA-N
XLogP2.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[(3-bromophenyl)methyl]-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-bromophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61415516
N-[(3-bromophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 61416596
N'-methyl-N'-[(3-methylphenyl)methyl]hexane-1,6-diamine
CID 61411443
4-[(3-bromophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 61416205
3-[3-[(3-bromophenyl)methyl-methylamino]propoxy]aniline
CID 61415944
2-[3-(aminomethyl)phenoxy]-N-[(3-bromophenyl)methyl]-N-methylethanamine
CID 61415614
N'-methyl-N'-(pyridin-3-ylmethyl)butane-1,4-diamine
CID 43563175
1-[2-[(3-bromophenyl)methyl-methylamino]ethyl]cyclopentan-1-amine
CID 64679525
N'-[(3-bromophenyl)methyl]-N'-[(3-chlorophenyl)methyl]propane-1,3-diamine
CID 23962023
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066
1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 65457727
N-[(3-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426450

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine (CID 61415517) is N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine is CN(CCCCN)Cc1cccc(Br)c1.
What is the InChIKey of N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine?
The InChIKey is UMJYBQWIJYEBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-15(8-3-2-7-14)10-11-5-4-6-12(13)9-11/h4-6,9H,2-3,7-8,10,14H2,1H3.
What are the key properties of N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine?
N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine has a molecular weight of 271.20 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromophenyl)methyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 61415517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).