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

C15H23NOS — CID 80599864

IUPACN-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCCOc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C15H23NOS/c1-2-17-14-8-6-13(7-9-14)11-16-12-15-5-3-4-10-18-15/h6-9,15-16H,2-5,10-12H2,1H3
InChIKeyCQWKEQLQPWJZCJ-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.46
Rot. Bonds6

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

N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80599864) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80599864
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine
SMILESCCOc1ccc(CNCC2CCCCS2)cc1
InChIInChI=1S/C15H23NOS/c1-2-17-14-8-6-13(7-9-14)11-16-12-15-5-3-4-10-18-15/h6-9,15-16H,2-5,10-12H2,1H3
InChIKeyCQWKEQLQPWJZCJ-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
N-[(4-cyclopropylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584022
N-[(4-ethoxyphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208247
N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
CID 114936829
N-[(4-ethoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594125
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
2-bromo-4-[(thian-2-ylmethylamino)methyl]phenol
CID 80599861
N-[(4-ethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331532
2-cyclobutyl-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 115690193
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452
N-[(3-chlorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601357

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine (CID 80599864) is N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine is CCOc1ccc(CNCC2CCCCS2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is CQWKEQLQPWJZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-2-17-14-8-6-13(7-9-14)11-16-12-15-5-3-4-10-18-15/h6-9,15-16H,2-5,10-12H2,1H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine?
N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 265.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80599864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).