1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine

C15H26N2S — CID 115203954

IUPAC1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
SMILESCCSc1ccc(CN(C)CCCC(C)N)cc1
InChIInChI=1S/C15H26N2S/c1-4-18-15-9-7-14(8-10-15)12-17(3)11-5-6-13(2)16/h7-10,13H,4-6,11-12,16H2,1-3H3
InChIKeyOLBVFSFDLCFCQG-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.36
Rot. Bonds8

About 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine

1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine (PubChem CID 115203954) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
PubChem CID115203954
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine
SMILESCCSc1ccc(CN(C)CCCC(C)N)cc1
InChIInChI=1S/C15H26N2S/c1-4-18-15-9-7-14(8-10-15)12-17(3)11-5-6-13(2)16/h7-10,13H,4-6,11-12,16H2,1-3H3
InChIKeyOLBVFSFDLCFCQG-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine?
The IUPAC name of 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine (CID 115203954) is 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine is CCSc1ccc(CN(C)CCCC(C)N)cc1.
What is the InChIKey of 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine?
The InChIKey is OLBVFSFDLCFCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-18-15-9-7-14(8-10-15)12-17(3)11-5-6-13(2)16/h7-10,13H,4-6,11-12,16H2,1-3H3.
What are the key properties of 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine?
1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethylsulfanylphenyl)methyl]-1-N-methylpentane-1,4-diamine is sourced from PubChem (CID 115203954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).