N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline

C19H24N2OS — CID 142875314

IUPACN-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1ccccc1COSNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H24N2OS/c1-16-6-2-3-7-18(16)15-22-23-20-19-10-8-17(9-11-19)14-21-12-4-5-13-21/h2-3,6-11,20H,4-5,12-15H2,1H3
InChIKeyKDEUOXXKOBPAKS-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.78
Rot. Bonds7

About N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline

N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 142875314) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline
PubChem CID142875314
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameN-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCc1ccccc1COSNc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H24N2OS/c1-16-6-2-3-7-18(16)15-22-23-20-19-10-8-17(9-11-19)14-21-12-4-5-13-21/h2-3,6-11,20H,4-5,12-15H2,1H3
InChIKeyKDEUOXXKOBPAKS-UHFFFAOYSA-N
XLogP4.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 83960875
1-[(4-ethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 883444
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-(2-methylphenyl)acetamide
CID 55664598
1-[(2-methylphenyl)methyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917314
4-(2,6-dimethylphenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]butanamide
CID 108762064
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-[(4-methylphenyl)methyl]azepane
CID 3951815
1-benzylpyrrolidine;propane
CID 143692089
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline (CID 142875314) is N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline is Cc1ccccc1COSNc1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is KDEUOXXKOBPAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-16-6-2-3-7-18(16)15-22-23-20-19-10-8-17(9-11-19)14-21-12-4-5-13-21/h2-3,6-11,20H,4-5,12-15H2,1H3.
What are the key properties of N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline?
N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 328.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methoxysulfanyl]-4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 142875314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).