1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine

C15H26N2S — CID 79222093

IUPAC1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCSc1ccccc1
InChIInChI=1S/C15H26N2S/c1-13(2)15(12-17(3)4)16-10-11-18-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3
InChIKeyPCVHFSWYHSYQOA-UHFFFAOYSA-N
MW266.45 g/mol
LogP2.95
Rot. Bonds8

About 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine (PubChem CID 79222093) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
PubChem CID79222093
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCCSc1ccccc1
InChIInChI=1S/C15H26N2S/c1-13(2)15(12-17(3)4)16-10-11-18-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3
InChIKeyPCVHFSWYHSYQOA-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 103109593
1-N,1-N,3-trimethyl-2-N-(3-phenylpropyl)butane-1,2-diamine
CID 54953976
1-N,1-N,3-trimethyl-2-N-(3-phenylprop-2-ynyl)butane-1,2-diamine
CID 62340036
(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 104867871
4-phenyl-N-(2-phenylsulfanylethyl)butan-2-amine
CID 60975904
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 81409534
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
1-N,1-N,3-trimethyl-2-N-propylbutane-1,2-diamine
CID 61477298

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine (CID 79222093) is 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine is CC(C)C(CN(C)C)NCCSc1ccccc1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine?
The InChIKey is PCVHFSWYHSYQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-13(2)15(12-17(3)4)16-10-11-18-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine has a molecular weight of 266.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine is sourced from PubChem (CID 79222093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).