2-[(2-cyclopentylsulfanylanilino)methyl]aniline

C18H22N2S — CID 66419014

IUPAC2-[(2-cyclopentylsulfanylanilino)methyl]aniline
SMILESNc1ccccc1CNc1ccccc1SC1CCCC1
InChIInChI=1S/C18H22N2S/c19-16-10-4-1-7-14(16)13-20-17-11-5-6-12-18(17)21-15-8-2-3-9-15/h1,4-7,10-12,15,20H,2-3,8-9,13,19H2
InChIKeyAKVZAPMDNWGVJG-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.92
Rot. Bonds5

About 2-[(2-cyclopentylsulfanylanilino)methyl]aniline

2-[(2-cyclopentylsulfanylanilino)methyl]aniline (PubChem CID 66419014) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[(2-cyclopentylsulfanylanilino)methyl]aniline.

Molecular Properties

Compound Name2-[(2-cyclopentylsulfanylanilino)methyl]aniline
PubChem CID66419014
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name2-[(2-cyclopentylsulfanylanilino)methyl]aniline
SMILESNc1ccccc1CNc1ccccc1SC1CCCC1
InChIInChI=1S/C18H22N2S/c19-16-10-4-1-7-14(16)13-20-17-11-5-6-12-18(17)21-15-8-2-3-9-15/h1,4-7,10-12,15,20H,2-3,8-9,13,19H2
InChIKeyAKVZAPMDNWGVJG-UHFFFAOYSA-N
XLogP4.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentylsulfanyl-N-[(2-methylphenyl)methyl]aniline
CID 43737712
2-cyclopentylsulfanyl-N-[(5-ethylfuran-2-yl)methyl]aniline
CID 63447163
2-cyclopentylsulfanyl-N-(furan-3-ylmethyl)aniline
CID 63204180
N-[(5-bromothiophen-2-yl)methyl]-2-cyclopentylsulfanylaniline
CID 43737743
2-cyclopentylsulfanyl-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61170826
N'-(2-cyclopentylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441748
2-cyclopentylsulfanyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756644
2-cyclopentylsulfanyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43737702
2-cyclopentylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755248
N-[(2-cyclopentylsulfanylphenyl)methyl]ethanamine
CID 63813023
2-[(2-chloroanilino)methyl]aniline
CID 66387029
N-[(2-aminophenyl)methyl]-2-[2-(1-methylpiperidin-2-yl)ethyl]aniline
CID 59861095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentylsulfanylanilino)methyl]aniline?
The IUPAC name of 2-[(2-cyclopentylsulfanylanilino)methyl]aniline (CID 66419014) is 2-[(2-cyclopentylsulfanylanilino)methyl]aniline.
What is the SMILES notation for 2-[(2-cyclopentylsulfanylanilino)methyl]aniline?
The canonical SMILES for 2-[(2-cyclopentylsulfanylanilino)methyl]aniline is Nc1ccccc1CNc1ccccc1SC1CCCC1.
What is the InChIKey of 2-[(2-cyclopentylsulfanylanilino)methyl]aniline?
The InChIKey is AKVZAPMDNWGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c19-16-10-4-1-7-14(16)13-20-17-11-5-6-12-18(17)21-15-8-2-3-9-15/h1,4-7,10-12,15,20H,2-3,8-9,13,19H2.
What are the key properties of 2-[(2-cyclopentylsulfanylanilino)methyl]aniline?
2-[(2-cyclopentylsulfanylanilino)methyl]aniline has a molecular weight of 298.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylsulfanylanilino)methyl]aniline is sourced from PubChem (CID 66419014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).