2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride

C11H17BrClFN2 — CID 119924830

IUPAC2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
SMILESCC(CN)N(C)Cc1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C11H16BrFN2.ClH/c1-8(6-14)15(2)7-9-3-10(12)5-11(13)4-9;/h3-5,8H,6-7,14H2,1-2H3;1H
InChIKeyXJAZBGRDLHLALT-UHFFFAOYSA-N
MW311.63 g/mol
LogP2.79
Rot. Bonds4

About 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride

2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride (PubChem CID 119924830) has the molecular formula C11H17BrClFN2 and a molecular weight of 311.63 g/mol. Its IUPAC name is 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
PubChem CID119924830
Molecular FormulaC11H17BrClFN2
Molecular Weight311.63 g/mol
Exact Mass310.02
IUPAC Name2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
SMILESCC(CN)N(C)Cc1cc(F)cc(Br)c1.Cl
InChIInChI=1S/C11H16BrFN2.ClH/c1-8(6-14)15(2)7-9-3-10(12)5-11(13)4-9;/h3-5,8H,6-7,14H2,1-2H3;1H
InChIKeyXJAZBGRDLHLALT-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 105402870
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
N-[(3-bromo-5-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79707012
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79702116
N'-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 79706916
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 79706319
N-[(3-bromo-5-fluorophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 79673320
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840428

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The IUPAC name of 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride (CID 119924830) is 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride is CC(CN)N(C)Cc1cc(F)cc(Br)c1.Cl.
What is the InChIKey of 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The InChIKey is XJAZBGRDLHLALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2.ClH/c1-8(6-14)15(2)7-9-3-10(12)5-11(13)4-9;/h3-5,8H,6-7,14H2,1-2H3;1H.
What are the key properties of 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride has a molecular weight of 311.63 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 119924830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).