N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine

C15H23NO2S — CID 115676100

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
SMILESCCOc1cc(CNC2CCCSC2)ccc1OC
InChIInChI=1S/C15H23NO2S/c1-3-18-15-9-12(6-7-14(15)17-2)10-16-13-5-4-8-19-11-13/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyDVOCMPGOPHQKDZ-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.08
Rot. Bonds6

About N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine

N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine (PubChem CID 115676100) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
PubChem CID115676100
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
SMILESCCOc1cc(CNC2CCCSC2)ccc1OC
InChIInChI=1S/C15H23NO2S/c1-3-18-15-9-12(6-7-14(15)17-2)10-16-13-5-4-8-19-11-13/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3
InChIKeyDVOCMPGOPHQKDZ-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[2-(3,4-dimethoxyphenyl)ethyl]thian-3-amine
CID 62871405
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]thiolan-3-amine
CID 103701509
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
2-ethoxy-6-[(thian-3-ylamino)methyl]phenol
CID 115676111
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(methylsulfonylmethyl)cyclohexan-1-amine
CID 136544926
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine (CID 115676100) is N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine is CCOc1cc(CNC2CCCSC2)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine?
The InChIKey is DVOCMPGOPHQKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-18-15-9-12(6-7-14(15)17-2)10-16-13-5-4-8-19-11-13/h6-7,9,13,16H,3-5,8,10-11H2,1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine?
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine has a molecular weight of 281.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine is sourced from PubChem (CID 115676100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).