2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine

C12H18BrFN2 — CID 106345422

IUPAC2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-8(2)11(6-15)16-7-9-4-3-5-10(13)12(9)14/h3-5,8,11,16H,6-7,15H2,1-2H3
InChIKeyUWDSVKVISCZQBG-UHFFFAOYSA-N
MW289.19 g/mol
LogP2.66
Rot. Bonds5

About 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine

2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine (PubChem CID 106345422) has the molecular formula C12H18BrFN2 and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine
PubChem CID106345422
Molecular FormulaC12H18BrFN2
Molecular Weight289.19 g/mol
Exact Mass288.06
IUPAC Name2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)NCc1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2/c1-8(2)11(6-15)16-7-9-4-3-5-10(13)12(9)14/h3-5,8,11,16H,6-7,15H2,1-2H3
InChIKeyUWDSVKVISCZQBG-UHFFFAOYSA-N
XLogP2.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-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

2-N-[(2-bromophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345179
N-[(3-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 70699698
2-N-[(3-bromo-2-fluorophenyl)methyl]-1-N-cyclopropylpropane-1,2-diamine
CID 114019822
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-amine
CID 130682344
N-[[2-(3-bromo-2-fluorophenyl)phenyl]methyl]propan-2-amine
CID 106646431
1-(3-bromo-2-fluorophenyl)-N-methylpropan-2-amine
CID 84737397
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 102859822
2-bromo-6-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]phenol
CID 79254797
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-ol
CID 95757294
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 114987154
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine (CID 106345422) is 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine is CC(C)C(CN)NCc1cccc(Br)c1F.
What is the InChIKey of 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine?
The InChIKey is UWDSVKVISCZQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2/c1-8(2)11(6-15)16-7-9-4-3-5-10(13)12(9)14/h3-5,8,11,16H,6-7,15H2,1-2H3.
What are the key properties of 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine?
2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine has a molecular weight of 289.19 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-2-fluorophenyl)methyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106345422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).