1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine

C15H21N3O2S — CID 154752265

IUPAC1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
SMILESCCCOc1ccc(CNCc2nnc(C)s2)cc1OC
InChIInChI=1S/C15H21N3O2S/c1-4-7-20-13-6-5-12(8-14(13)19-3)9-16-10-15-18-17-11(2)21-15/h5-6,8,16H,4,7,9-10H2,1-3H3
InChIKeyACEHRLYZKDRGND-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.93
Rot. Bonds8

About 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine

1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine (PubChem CID 154752265) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
PubChem CID154752265
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
SMILESCCCOc1ccc(CNCc2nnc(C)s2)cc1OC
InChIInChI=1S/C15H21N3O2S/c1-4-7-20-13-6-5-12(8-14(13)19-3)9-16-10-15-18-17-11(2)21-15/h5-6,8,16H,4,7,9-10H2,1-3H3
InChIKeyACEHRLYZKDRGND-UHFFFAOYSA-N
XLogP2.93
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 29225928
1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 86776395
1-(3-methoxy-4-propoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 29225975
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxy-4-propoxyphenyl)methanamine
CID 86808625
N-(furan-2-ylmethyl)-1-(3-methoxy-4-propoxyphenyl)methanamine
CID 29225923
1-[(3-methoxy-4-propoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 110932531
1-(4-butoxy-3-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 119111120
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
N-[(3-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82364755
2-(4-fluorophenyl)-N-[(3-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29225866
N-(furan-2-ylmethyl)-1-(4-methoxy-3-propoxyphenyl)methanamine
CID 39374430

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine (CID 154752265) is 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine is CCCOc1ccc(CNCc2nnc(C)s2)cc1OC.
What is the InChIKey of 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The InChIKey is ACEHRLYZKDRGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-7-20-13-6-5-12(8-14(13)19-3)9-16-10-15-18-17-11(2)21-15/h5-6,8,16H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine has a molecular weight of 307.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-propoxyphenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 154752265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).