N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine

C17H21NO2S — CID 738585

IUPACN-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCOc1cc(CNCc2ccc(SC)cc2)cc(OC)c1
InChIInChI=1S/C17H21NO2S/c1-19-15-8-14(9-16(10-15)20-2)12-18-11-13-4-6-17(21-3)7-5-13/h4-10,18H,11-12H2,1-3H3
InChIKeyQQQBKKSIWXTIBX-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.72
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine

N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine (PubChem CID 738585) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
PubChem CID738585
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine
SMILESCOc1cc(CNCc2ccc(SC)cc2)cc(OC)c1
InChIInChI=1S/C17H21NO2S/c1-19-15-8-14(9-16(10-15)20-2)12-18-11-13-4-6-17(21-3)7-5-13/h4-10,18H,11-12H2,1-3H3
InChIKeyQQQBKKSIWXTIBX-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451224
1-[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]-N-[[4-[[[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methylamino]methyl]phenyl]methyl]methanamine
CID 101451225
N-[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methyl]-1-[4-[[[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]methylamino]methyl]phenyl]methanamine
CID 101451223
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
1-(3,4-difluorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 792126
1-(4-methylsulfanylphenyl)-N-(naphthalen-2-ylmethyl)methanamine
CID 60584572
N-[[3-(methoxymethyl)phenyl]methyl]-1-(4-methylsulfanylphenyl)methanamine
CID 61003267
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
2-methoxy-2-methyl-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 115656215
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 113405500
N-[(3,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809930
N-[(4-methylsulfanylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60699641

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine (CID 738585) is N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine is COc1cc(CNCc2ccc(SC)cc2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
The InChIKey is QQQBKKSIWXTIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-19-15-8-14(9-16(10-15)20-2)12-18-11-13-4-6-17(21-3)7-5-13/h4-10,18H,11-12H2,1-3H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine?
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine has a molecular weight of 303.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methylsulfanylphenyl)methanamine is sourced from PubChem (CID 738585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).