N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine

C20H28N2O2 — CID 4718175

IUPACN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-22(2)13-7-12-21-15-18-10-11-19(20(14-18)23-3)24-16-17-8-5-4-6-9-17/h4-6,8-11,14,21H,7,12-13,15-16H2,1-3H3
InChIKeyBXUJTTKNKMBPGL-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.32
Rot. Bonds10

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

N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 4718175) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID4718175
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1cc(CNCCCN(C)C)ccc1OCc1ccccc1
InChIInChI=1S/C20H28N2O2/c1-22(2)13-7-12-21-15-18-10-11-19(20(14-18)23-3)24-16-17-8-5-4-6-9-17/h4-6,8-11,14,21H,7,12-13,15-16H2,1-3H3
InChIKeyBXUJTTKNKMBPGL-UHFFFAOYSA-N
XLogP3.32
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[(3-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82364755
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
2-(4-methoxy-3-phenylmethoxyphenyl)-N,N-dimethylethanamine
CID 18986890
N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214711
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 4718175) is N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is COc1cc(CNCCCN(C)C)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BXUJTTKNKMBPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-22(2)13-7-12-21-15-18-10-11-19(20(14-18)23-3)24-16-17-8-5-4-6-9-17/h4-6,8-11,14,21H,7,12-13,15-16H2,1-3H3.
What are the key properties of N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 328.46 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 4718175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).