N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride

C13H24Cl2N2O2 — CID 17294501

IUPACN'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C13H22N2O2.2ClH/c1-14-7-4-8-15-10-11-5-6-12(16-2)13(9-11)17-3;;/h5-6,9,14-15H,4,7-8,10H2,1-3H3;2*1H
InChIKeyIGMAJRONYOMQHE-UHFFFAOYSA-N
MW311.25 g/mol
LogP2.25
Rot. Bonds8

About N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride

N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17294501) has the molecular formula C13H24Cl2N2O2 and a molecular weight of 311.25 g/mol. Its IUPAC name is N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17294501
Molecular FormulaC13H24Cl2N2O2
Molecular Weight311.25 g/mol
Exact Mass310.12
IUPAC NameN'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCNCCCNCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C13H22N2O2.2ClH/c1-14-7-4-8-15-10-11-5-6-12(16-2)13(9-11)17-3;;/h5-6,9,14-15H,4,7-8,10H2,1-3H3;2*1H
InChIKeyIGMAJRONYOMQHE-UHFFFAOYSA-N
XLogP2.25
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927
N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720357
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
N-tert-butyl-2-[2-methoxy-4-[[3-(methylamino)propylamino]methyl]phenoxy]acetamide
CID 4721018
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219

Frequently Asked Questions

What is the IUPAC name of N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17294501) is N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CNCCCNCc1ccc(OC)c(OC)c1.Cl.Cl.
What is the InChIKey of N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is IGMAJRONYOMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.2ClH/c1-14-7-4-8-15-10-11-5-6-12(16-2)13(9-11)17-3;;/h5-6,9,14-15H,4,7-8,10H2,1-3H3;2*1H.
What are the key properties of N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 311.25 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17294501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).