2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine

C15H26N2S — CID 103088584

IUPAC2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine
SMILESCSCCCC(CN)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H26N2S/c1-13-6-8-14(9-7-13)12-17(2)15(11-16)5-4-10-18-3/h6-9,15H,4-5,10-12,16H2,1-3H3
InChIKeyCSNNACLVOUPKBA-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.90
Rot. Bonds8

About 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine

2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine (PubChem CID 103088584) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine
PubChem CID103088584
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine
SMILESCSCCCC(CN)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H26N2S/c1-13-6-8-14(9-7-13)12-17(2)15(11-16)5-4-10-18-3/h6-9,15H,4-5,10-12,16H2,1-3H3
InChIKeyCSNNACLVOUPKBA-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-2-N-[(4-methylphenyl)methyl]heptane-1,2-diamine
CID 43130465
2-N-methyl-2-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43211746
2-N-[(4-bromophenyl)methyl]-2-N-methylhexane-1,2-diamine
CID 61415296
2-N-methyl-4-methylsulfanyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 60811268
2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 60811396
2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 61412209
2-N-methyl-2-N-(2-methylbutyl)-5-methylsulfanylpentane-1,2-diamine
CID 103088628
3-ethyl-2-N-methyl-2-N-[(4-methylphenyl)methyl]pentane-1,2-diamine
CID 43102172
2-N-methyl-5-methylsulfanyl-2-N-(4-methylsulfanylbutan-2-yl)pentane-1,2-diamine
CID 103089079
2-N-[(4-bromophenyl)methyl]-2-N-methyl-4-phenylbutane-1,2-diamine
CID 62879729
2-N-[(4-fluorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 61413577
1-(furan-2-yl)-N-methyl-N-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 43211734

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine?
The IUPAC name of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine (CID 103088584) is 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine is CSCCCC(CN)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine?
The InChIKey is CSNNACLVOUPKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-13-6-8-14(9-7-13)12-17(2)15(11-16)5-4-10-18-3/h6-9,15H,4-5,10-12,16H2,1-3H3.
What are the key properties of 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine?
2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine is sourced from PubChem (CID 103088584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).