N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

C19H27Cl3N2O — CID 17215547

IUPACN'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O.2ClH/c1-2-21-11-6-12-22-14-17-13-18(20)9-10-19(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
InChIKeyPKGFJOZTIBKQTD-UHFFFAOYSA-N
MW405.80 g/mol
LogP4.85
Rot. Bonds10

About N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride

N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215547) has the molecular formula C19H27Cl3N2O and a molecular weight of 405.80 g/mol. Its IUPAC name is N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215547
Molecular FormulaC19H27Cl3N2O
Molecular Weight405.80 g/mol
Exact Mass404.12
IUPAC NameN'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
SMILESCCNCCCNCc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C19H25ClN2O.2ClH/c1-2-21-11-6-12-22-14-17-13-18(20)9-10-19(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
InChIKeyPKGFJOZTIBKQTD-UHFFFAOYSA-N
XLogP4.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 54.85
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-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610
N-[[5-chloro-2-(phenylmethoxymethoxy)phenyl]methyl]ethanamine
CID 102939430
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055704
N-[[5-chloro-2-[(4-ethylphenyl)methoxy]phenyl]methyl]ethanamine
CID 63500792
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290821
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17291134
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291027
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801

Frequently Asked Questions

What is the IUPAC name of N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride (CID 17215547) is N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is CCNCCCNCc1cc(Cl)ccc1OCc1ccccc1.Cl.Cl.
What is the InChIKey of N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is PKGFJOZTIBKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O.2ClH/c1-2-21-11-6-12-22-14-17-13-18(20)9-10-19(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'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride?
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 405.80 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).