1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine

C16H25NOS — CID 80595743

IUPAC1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCC2CCCCS2)cc1
InChIInChI=1S/C16H25NOS/c1-13(17-12-16-5-3-4-10-19-16)11-14-6-8-15(18-2)9-7-14/h6-9,13,16-17H,3-5,10-12H2,1-2H3
InChIKeyZWHFXTJRYGMTDH-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.50
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine

1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine (PubChem CID 80595743) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
PubChem CID80595743
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCC2CCCCS2)cc1
InChIInChI=1S/C16H25NOS/c1-13(17-12-16-5-3-4-10-19-16)11-14-6-8-15(18-2)9-7-14/h6-9,13,16-17H,3-5,10-12H2,1-2H3
InChIKeyZWHFXTJRYGMTDH-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
CID 80595195
2-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]cyclohexan-1-ol
CID 64928817
N-[1-(4-methoxyphenyl)propan-2-yl]cycloheptanamine
CID 2846450
(2R)-2-N-(thian-2-ylmethyl)propane-1,2-diamine
CID 104867949
N-(cyclopentylmethyl)-4-(4-methoxyphenyl)butan-2-amine
CID 43775517
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]cyclopropanamine
CID 82262623
(2R)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962704
(2S)-1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 6962702
N-(2-cyclohexyl-2-phenylethyl)-1-(4-methoxyphenyl)propan-2-amine
CID 12779941
1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-cyclohexyl-N-[1-(4-methoxyphenyl)propan-2-yl]propan-1-amine
CID 63476458
N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80599864

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The IUPAC name of 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine (CID 80595743) is 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine is COc1ccc(CC(C)NCC2CCCCS2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The InChIKey is ZWHFXTJRYGMTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(17-12-16-5-3-4-10-19-16)11-14-6-8-15(18-2)9-7-14/h6-9,13,16-17H,3-5,10-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine is sourced from PubChem (CID 80595743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).