N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

C14H22N2S — CID 113464320

IUPACN-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)NCC2CC2C)cc1
InChIInChI=1S/C14H22N2S/c1-10-7-12(10)9-16-14(8-15)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9,15H2,1-2H3
InChIKeyMLWSWCPBWSWHHK-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.65
Rot. Bonds6

About N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine

N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (PubChem CID 113464320) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
PubChem CID113464320
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
SMILESCSc1ccc(C(CN)NCC2CC2C)cc1
InChIInChI=1S/C14H22N2S/c1-10-7-12(10)9-16-14(8-15)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9,15H2,1-2H3
InChIKeyMLWSWCPBWSWHHK-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The IUPAC name of N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine (CID 113464320) is N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is CSc1ccc(C(CN)NCC2CC2C)cc1.
What is the InChIKey of N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
The InChIKey is MLWSWCPBWSWHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10-7-12(10)9-16-14(8-15)11-3-5-13(17-2)6-4-11/h3-6,10,12,14,16H,7-9,15H2,1-2H3.
What are the key properties of N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine?
N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 113464320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).