3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine

C15H26N2S — CID 115134739

IUPAC3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCC(C)Sc1ccc(CNC(C)(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-14-7-5-13(6-8-14)11-17-15(3,4)9-10-16/h5-8,12,17H,9-11,16H2,1-4H3
InChIKeyKLAFFPXEJNARCO-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.40
Rot. Bonds7

About 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine

3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine (PubChem CID 115134739) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
PubChem CID115134739
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine
SMILESCC(C)Sc1ccc(CNC(C)(C)CCN)cc1
InChIInChI=1S/C15H26N2S/c1-12(2)18-14-7-5-13(6-8-14)11-17-15(3,4)9-10-16/h5-8,12,17H,9-11,16H2,1-4H3
InChIKeyKLAFFPXEJNARCO-UHFFFAOYSA-N
XLogP3.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-(4-propan-2-ylsulfanylphenyl)butane-1,4-diamine
CID 116934511
3-methyl-3-N-[(4-phenylphenyl)methyl]butane-1,3-diamine
CID 115134703
2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 63820186
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
3-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134689
2-methyl-2-N-[(4-propan-2-ylphenyl)methyl]propane-1,2-diamine
CID 115131859
2-methyl-3-(4-propan-2-ylsulfanylphenyl)propan-1-amine
CID 116924750
2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid
CID 115219449
2,3-dimethyl-2-[(4-methylsulfanylphenyl)methylamino]butanamide
CID 112738010
3-N-[(3-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134766
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
3-methyl-3-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]butane-1,3-diamine
CID 115134746

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine (CID 115134739) is 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine is CC(C)Sc1ccc(CNC(C)(C)CCN)cc1.
What is the InChIKey of 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
The InChIKey is KLAFFPXEJNARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-12(2)18-14-7-5-13(6-8-14)11-17-15(3,4)9-10-16/h5-8,12,17H,9-11,16H2,1-4H3.
What are the key properties of 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine?
3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine has a molecular weight of 266.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-[(4-propan-2-ylsulfanylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 115134739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).