N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

C18H23ClN2O — CID 4720041

IUPACN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-20-11-4-12-21-13-16-5-2-3-6-18(16)22-14-15-7-9-17(19)10-8-15/h2-3,5-10,20-21H,4,11-14H2,1H3
InChIKeyNKEXPNYIDTUEHF-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.62
Rot. Bonds9

About N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine

N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 4720041) has the molecular formula C18H23ClN2O and a molecular weight of 318.85 g/mol. Its IUPAC name is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
PubChem CID4720041
Molecular FormulaC18H23ClN2O
Molecular Weight318.85 g/mol
Exact Mass318.15
IUPAC NameN'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O/c1-20-11-4-12-21-13-16-5-2-3-6-18(16)22-14-15-7-9-17(19)10-8-15/h2-3,5-10,20-21H,4,11-14H2,1H3
InChIKeyNKEXPNYIDTUEHF-UHFFFAOYSA-N
XLogP3.62
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.62
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

2-[3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 17214027
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 4716575
N'-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 4720934
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17207976
2-(4-chlorophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17208380
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine
CID 4721375
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292514
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332421
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-cyclopropylmethanamine
CID 57269923
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 4722043
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 4718122

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine (CID 4720041) is N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is NKEXPNYIDTUEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O/c1-20-11-4-12-21-13-16-5-2-3-6-18(16)22-14-15-7-9-17(19)10-8-15/h2-3,5-10,20-21H,4,11-14H2,1H3.
What are the key properties of N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine?
N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 318.85 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 4720041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).