N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C14H22BrFN2 — CID 113222725

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-11(2)18(3)8-4-7-17-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyWVRMBSMMVQZIEV-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.41
Rot. Bonds7

About N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 113222725) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID113222725
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-11(2)18(3)8-4-7-17-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,4,7-8,10H2,1-3H3
InChIKeyWVRMBSMMVQZIEV-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
N-[(5-bromo-2-fluorophenyl)methyl]-4-chloropentan-1-amine
CID 106122067
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
N-[(5-bromo-2-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723390
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
N-[(5-bromo-2-fluorophenyl)methyl]-2-butoxyethanamine
CID 61168889
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(2-ethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040849

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 113222725) is N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is WVRMBSMMVQZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-11(2)18(3)8-4-7-17-10-12-9-13(15)5-6-14(12)16/h5-6,9,11,17H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 113222725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).