N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

C14H22BrFN2 — CID 107951092

IUPACN'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1cccc(Br)c1F
InChIInChI=1S/C14H22BrFN2/c1-11(2)9-17-7-8-18(3)10-12-5-4-6-13(15)14(12)16/h4-6,11,17H,7-10H2,1-3H3
InChIKeyJOJXDCKNLUKEPI-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.27
Rot. Bonds7

About N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine

N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 107951092) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID107951092
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC NameN'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CNCCN(C)Cc1cccc(Br)c1F
InChIInChI=1S/C14H22BrFN2/c1-11(2)9-17-7-8-18(3)10-12-5-4-6-13(15)14(12)16/h4-6,11,17H,7-10H2,1-3H3
InChIKeyJOJXDCKNLUKEPI-UHFFFAOYSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-methylpropyl)propane-1,3-diamine
CID 62436074
N'-[(2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 62435902
N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62418448
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
2-methyl-N-[2-[2-[[methyl(propyl)amino]methyl]phenyl]ethyl]propan-1-amine
CID 115463583
N'-methyl-N'-[2-(2-methylphenyl)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 113409285
N'-methyl-N-(2-methylpropyl)-N'-[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 79267629
N'-methyl-N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)butane-1,4-diamine
CID 62461881
N'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
CID 62556809
N'-[(5-bromo-2-pyridinyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 113409255
N'-[(2-bromophenyl)methyl]-N'-methyl-N-(2-thiophen-3-ylethyl)ethane-1,2-diamine
CID 62557850
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 107951105

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine (CID 107951092) is N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is CC(C)CNCCN(C)Cc1cccc(Br)c1F.
What is the InChIKey of N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is JOJXDCKNLUKEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-11(2)9-17-7-8-18(3)10-12-5-4-6-13(15)14(12)16/h4-6,11,17H,7-10H2,1-3H3.
What are the key properties of N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine?
N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 107951092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).