N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C19H24BrClN2O — CID 17057017

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C19H24BrClN2O/c1-23(2)11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15/h4-9,12,22H,3,10-11,13-14H2,1-2H3
InChIKeyWSUYDZDEVOQANK-UHFFFAOYSA-N
MW411.77 g/mol
LogP4.72
Rot. Bonds9

About N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 17057017) has the molecular formula C19H24BrClN2O and a molecular weight of 411.77 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID17057017
Molecular FormulaC19H24BrClN2O
Molecular Weight411.77 g/mol
Exact Mass410.08
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C19H24BrClN2O/c1-23(2)11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15/h4-9,12,22H,3,10-11,13-14H2,1-2H3
InChIKeyWSUYDZDEVOQANK-UHFFFAOYSA-N
XLogP4.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156644
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207485
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 17057017) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WSUYDZDEVOQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClN2O/c1-23(2)11-3-10-22-13-16-6-9-19(18(20)12-16)24-14-15-4-7-17(21)8-5-15/h4-9,12,22H,3,10-11,13-14H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 411.77 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 17057017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).