N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine

C17H27NOS — CID 80627828

IUPACN-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1CCCCS1
InChIInChI=1S/C17H27NOS/c1-3-12-18-17(16-7-5-6-13-20-16)14-8-10-15(11-9-14)19-4-2/h8-11,16-18H,3-7,12-13H2,1-2H3
InChIKeyRBAUAHXMZGKPFB-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.41
Rot. Bonds7

About N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine

N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 80627828) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID80627828
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1CCCCS1
InChIInChI=1S/C17H27NOS/c1-3-12-18-17(16-7-5-6-13-20-16)14-8-10-15(11-9-14)19-4-2/h8-11,16-18H,3-7,12-13H2,1-2H3
InChIKeyRBAUAHXMZGKPFB-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626646
N-[(3-cyclopropyloxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 114522013
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627902
N-[(4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 63415910
N-[(4-ethoxyphenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 43495188
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
CID 104542771
N-[(2,2-dimethylcyclopropyl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 107001090
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine (CID 80627828) is N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)cc1)C1CCCCS1.
What is the InChIKey of N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is RBAUAHXMZGKPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-3-12-18-17(16-7-5-6-13-20-16)14-8-10-15(11-9-14)19-4-2/h8-11,16-18H,3-7,12-13H2,1-2H3.
What are the key properties of N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80627828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).