5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine

C13H22N2OS — CID 103387005

IUPAC5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cccc(SC)c1
InChIInChI=1S/C13H22N2OS/c1-16-10-12(6-4-8-14)15-11-5-3-7-13(9-11)17-2/h3,5,7,9,12,15H,4,6,8,10,14H2,1-2H3
InChIKeyWURRLCOCIWKJKH-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.57
Rot. Bonds8

About 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine

5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine (PubChem CID 103387005) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine
PubChem CID103387005
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine
SMILESCOCC(CCCN)Nc1cccc(SC)c1
InChIInChI=1S/C13H22N2OS/c1-16-10-12(6-4-8-14)15-11-5-3-7-13(9-11)17-2/h3,5,7,9,12,15H,4,6,8,10,14H2,1-2H3
InChIKeyWURRLCOCIWKJKH-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-methoxypropan-2-yl)-3-methylsulfanylaniline
CID 62534680
4-N-(4-fluorophenyl)-5-methoxypentane-1,4-diamine
CID 103387248
3-[(5-amino-1-methoxypentan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 103388445
4-N-(6-bromonaphthalen-2-yl)-5-methoxypentane-1,4-diamine
CID 103390438
5-methoxy-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 103387010
N-[5-[(5-amino-1-methoxypentan-2-yl)amino]-2-fluorophenyl]methanesulfonamide
CID 103388710
4-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-5-methoxypentane-1,4-diamine
CID 103389279
4-N-(4-bromo-2,6-difluorophenyl)-5-methoxypentane-1,4-diamine
CID 103390195
2-methoxyethyl N-(3-methylsulfanylphenyl)carbamate
CID 146357329
1-methoxy-3-(3-methylsulfanylanilino)propan-2-ol
CID 63928358
5-[(5-amino-1-methoxypentan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 103388876
4-N-(4-fluoro-2-methylphenyl)-5-methoxypentane-1,4-diamine
CID 103387298

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine?
The IUPAC name of 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine (CID 103387005) is 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine?
The canonical SMILES for 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine is COCC(CCCN)Nc1cccc(SC)c1.
What is the InChIKey of 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine?
The InChIKey is WURRLCOCIWKJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-16-10-12(6-4-8-14)15-11-5-3-7-13(9-11)17-2/h3,5,7,9,12,15H,4,6,8,10,14H2,1-2H3.
What are the key properties of 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine?
5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine has a molecular weight of 254.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-(3-methylsulfanylphenyl)pentane-1,4-diamine is sourced from PubChem (CID 103387005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).