N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine

C18H24N2S — CID 106511300

IUPACN'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
SMILESCSc1ccc(C(C)N(CCN)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2S/c1-15(17-8-10-18(21-2)11-9-17)20(13-12-19)14-16-6-4-3-5-7-16/h3-11,15H,12-14,19H2,1-2H3
InChIKeyTUUURVQTPSSTSE-UHFFFAOYSA-N
MW300.47 g/mol
LogP3.93
Rot. Bonds7

About N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine

N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine (PubChem CID 106511300) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
PubChem CID106511300
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC NameN'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
SMILESCSc1ccc(C(C)N(CCN)Cc2ccccc2)cc1
InChIInChI=1S/C18H24N2S/c1-15(17-8-10-18(21-2)11-9-17)20(13-12-19)14-16-6-4-3-5-7-16/h3-11,15H,12-14,19H2,1-2H3
InChIKeyTUUURVQTPSSTSE-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(4-methylsulfanylphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 66568276
N'-benzyl-N'-[1-(3,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 106511356
N'-benzyl-N'-[1-(3-chlorophenyl)ethyl]ethane-1,2-diamine
CID 106511328
3-[1-[2-aminoethyl(benzyl)amino]ethyl]phenol
CID 106511324
N'-benzyl-N'-[1-(3-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 106511322
N'-(1-phenylethyl)-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 112501735
3-methyl-4-(4-methylsulfanylphenyl)pentan-1-amine
CID 83935932
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379
N'-(1-phenylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107494795
2-[2-aminoethyl(benzyl)amino]-N-ethylpropanamide
CID 54903541
N'-ethyl-N'-[1-(4-propan-2-ylphenyl)ethyl]ethane-1,2-diamine
CID 114231042
N'-benzyl-N'-[1-(3-fluorophenyl)propyl]ethane-1,2-diamine
CID 106511255

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine (CID 106511300) is N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine is CSc1ccc(C(C)N(CCN)Cc2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is TUUURVQTPSSTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-15(17-8-10-18(21-2)11-9-17)20(13-12-19)14-16-6-4-3-5-7-16/h3-11,15H,12-14,19H2,1-2H3.
What are the key properties of N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine?
N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 300.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 106511300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).