1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine

C16H26N2OS — CID 43394909

IUPAC1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNC2CCSCC2)N(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-18(2)16(12-17-14-7-9-20-10-8-14)13-5-4-6-15(11-13)19-3/h4-6,11,14,16-17H,7-10,12H2,1-3H3
InChIKeyJRADJVZKHDFMMN-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.78
Rot. Bonds6

About 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine

1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine (PubChem CID 43394909) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine
PubChem CID43394909
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine
SMILESCOc1cccc(C(CNC2CCSCC2)N(C)C)c1
InChIInChI=1S/C16H26N2OS/c1-18(2)16(12-17-14-7-9-20-10-8-14)13-5-4-6-15(11-13)19-3/h4-6,11,14,16-17H,7-10,12H2,1-3H3
InChIKeyJRADJVZKHDFMMN-UHFFFAOYSA-N
XLogP2.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-cyclopentyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177820
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]cyclohexan-1-ol
CID 60714933
N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
N-[2-(3-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 66244884
N'-(2-ethylcyclopentyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 115704698
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
N-[2-cyclohexyl-2-(3-methoxyphenyl)ethyl]cyclopropanamine
CID 82937261
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
1-(4-methoxyphenyl)-2-(thian-4-ylamino)ethanol
CID 71941895
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine (CID 43394909) is 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine is COc1cccc(C(CNC2CCSCC2)N(C)C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine?
The InChIKey is JRADJVZKHDFMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-18(2)16(12-17-14-7-9-20-10-8-14)13-5-4-6-15(11-13)19-3/h4-6,11,14,16-17H,7-10,12H2,1-3H3.
What are the key properties of 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine?
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine has a molecular weight of 294.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-N,N-dimethyl-N'-(thian-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 43394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).