N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

C16H20N2S — CID 60709682

IUPACN-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)NCc2ccccc2)cc1
InChIInChI=1S/C16H20N2S/c1-19-15-9-7-14(8-10-15)16(11-17)18-12-13-5-3-2-4-6-13/h2-10,16,18H,11-12,17H2,1H3
InChIKeyRYNZOGVBDIHFFQ-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.20
Rot. Bonds6

About N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 60709682) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
PubChem CID60709682
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC NameN-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)NCc2ccccc2)cc1
InChIInChI=1S/C16H20N2S/c1-19-15-9-7-14(8-10-15)16(11-17)18-12-13-5-3-2-4-6-13/h2-10,16,18H,11-12,17H2,1H3
InChIKeyRYNZOGVBDIHFFQ-UHFFFAOYSA-N
XLogP3.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 60709706
(3R)-3-[(4-methylsulfanylphenyl)methylamino]-3-phenylpropan-1-ol
CID 111449945
N-benzyl-1-(3,4-dimethylphenyl)ethane-1,2-diamine
CID 65385280
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148
N-benzyl-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65383375
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
N-methyl-1-(4-methylsulfanylphenyl)-3-phenylpropan-1-amine
CID 115794332
1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643336
N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 113464320
N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
CID 65385490
2-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 54176621

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (CID 60709682) is N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is CSc1ccc(C(CN)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is RYNZOGVBDIHFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-19-15-9-7-14(8-10-15)16(11-17)18-12-13-5-3-2-4-6-13/h2-10,16,18H,11-12,17H2,1H3.
What are the key properties of N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 272.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 60709682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).