1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine

C14H24N2S — CID 103109593

IUPAC1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
SMILESCCN(C)CC(C)NCCSc1ccccc1
InChIInChI=1S/C14H24N2S/c1-4-16(3)12-13(2)15-10-11-17-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3
InChIKeyAXPAOYYZBFXRQD-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.71
Rot. Bonds8

About 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine

1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine (PubChem CID 103109593) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
PubChem CID103109593
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
SMILESCCN(C)CC(C)NCCSc1ccccc1
InChIInChI=1S/C14H24N2S/c1-4-16(3)12-13(2)15-10-11-17-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3
InChIKeyAXPAOYYZBFXRQD-UHFFFAOYSA-N
XLogP2.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.71
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

(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 104867871
1-N,1-N,3-trimethyl-2-N-(2-phenylsulfanylethyl)butane-1,2-diamine
CID 79222093
4-phenyl-N-(2-phenylsulfanylethyl)butan-2-amine
CID 60975904
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911
1-(5-methylthiophen-2-yl)-N-(2-phenylsulfanylethyl)propan-2-amine
CID 79223017
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
(1R)-N-(2-phenylsulfanylethyl)-1-pyridin-4-ylethanamine
CID 81409534
1-(1-methylpiperidin-4-yl)-N-(2-phenylsulfanylethyl)ethanamine
CID 54881034
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
1-morpholin-4-yl-N-(2-phenylsulfanylethyl)propan-2-amine
CID 79222698
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
CID 60684285

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The IUPAC name of 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine (CID 103109593) is 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine is CCN(C)CC(C)NCCSc1ccccc1.
What is the InChIKey of 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
The InChIKey is AXPAOYYZBFXRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-16(3)12-13(2)15-10-11-17-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3.
What are the key properties of 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine?
1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N-methyl-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine is sourced from PubChem (CID 103109593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).