N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

C19H27BrCl2N2O — CID 17215801

IUPACN'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl.Cl
InChIInChI=1S/C19H25BrN2O.2ClH/c1-2-21-11-6-12-22-14-17-9-10-19(18(20)13-17)23-15-16-7-4-3-5-8-16;;/h3-5,7-10,13,21-22H,2,6,11-12,14-15H2,1H3;2*1H
InChIKeyOOSGKEYEPOOKTC-UHFFFAOYSA-N
MW450.25 g/mol
LogP4.96
Rot. Bonds10

About N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215801) has the molecular formula C19H27BrCl2N2O and a molecular weight of 450.25 g/mol. Its IUPAC name is N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215801
Molecular FormulaC19H27BrCl2N2O
Molecular Weight450.25 g/mol
Exact Mass448.07
IUPAC NameN'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl.Cl
InChIInChI=1S/C19H25BrN2O.2ClH/c1-2-21-11-6-12-22-14-17-9-10-19(18(20)13-17)23-15-16-7-4-3-5-8-16;;/h3-5,7-10,13,21-22H,2,6,11-12,14-15H2,1H3;2*1H
InChIKeyOOSGKEYEPOOKTC-UHFFFAOYSA-N
XLogP4.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 54.96
H-Bond Donors ≤ 52
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-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]ethanol
CID 17157109
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215547
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215801) is N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNCc1ccc(OCc2ccccc2)c(Br)c1.Cl.Cl.
What is the InChIKey of N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is OOSGKEYEPOOKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O.2ClH/c1-2-21-11-6-12-22-14-17-9-10-19(18(20)13-17)23-15-16-7-4-3-5-8-16;;/h3-5,7-10,13,21-22H,2,6,11-12,14-15H2,1H3;2*1H.
What are the key properties of N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 450.25 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).