N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine

C17H27NOS — CID 80626306

IUPACN-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H27NOS/c1-4-10-18-17(16-7-5-6-11-20-16)14-12-13(2)8-9-15(14)19-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3
InChIKeyYPZPAFIZMPDRIK-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.33
Rot. Bonds6

About N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine

N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 80626306) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID80626306
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H27NOS/c1-4-10-18-17(16-7-5-6-11-20-16)14-12-13(2)8-9-15(14)19-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3
InChIKeyYPZPAFIZMPDRIK-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[cycloheptyl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 63501845
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(4-methyl-3-pyridinyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627180
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-[cyclooctyl-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 65018169
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
CID 104660569
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 82769071
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine (CID 80626306) is N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)ccc1OC)C1CCCCS1.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is YPZPAFIZMPDRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-4-10-18-17(16-7-5-6-11-20-16)14-12-13(2)8-9-15(14)19-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80626306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).