N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine

C20H27N3S — CID 130461517

IUPACN-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine
SMILESCSNC(C)c1ccc(CNC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C20H27N3S/c1-16(22-24-2)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20/h3-11,16,19,21-22H,12-15H2,1-2H3
InChIKeyCDPGBGDWHWTOPR-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.98
Rot. Bonds7

About N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine

N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine (PubChem CID 130461517) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine
PubChem CID130461517
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC NameN-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine
SMILESCSNC(C)c1ccc(CNC2CCN(c3ccccc3)C2)cc1
InChIInChI=1S/C20H27N3S/c1-16(22-24-2)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20/h3-11,16,19,21-22H,12-15H2,1-2H3
InChIKeyCDPGBGDWHWTOPR-UHFFFAOYSA-N
XLogP3.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-phenylpyrrolidin-3-amine
CID 66854515
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
[1-[[(1-phenylpyrrolidin-3-yl)amino]methyl]cyclopropyl]methanol
CID 122568409
1-[4-[(cyclopropylamino)methyl]phenyl]-3-methylpiperidin-4-ol
CID 114679392
N-benzyl-1-pentan-2-ylsulfanylpiperidin-4-amine
CID 170623107
(3S)-N-[(3-methylimidazol-4-yl)methyl]-1-phenylpyrrolidin-3-amine
CID 124546130
(1S)-N-methylsulfanyl-1-phenylethanamine
CID 149236013
1-methyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-amine
CID 61462297
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-phenylpyrrolidin-3-amine
CID 71863695
N-[[4-(3-methylazetidin-1-yl)phenyl]methyl]cyclopropanamine
CID 106913366
N-[[4-(4-ethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 61422129

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine?
The IUPAC name of N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine (CID 130461517) is N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine?
The canonical SMILES for N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine is CSNC(C)c1ccc(CNC2CCN(c3ccccc3)C2)cc1.
What is the InChIKey of N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine?
The InChIKey is CDPGBGDWHWTOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-16(22-24-2)18-10-8-17(9-11-18)14-21-19-12-13-23(15-19)20-6-4-3-5-7-20/h3-11,16,19,21-22H,12-15H2,1-2H3.
What are the key properties of N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine?
N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine has a molecular weight of 341.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine is sourced from PubChem (CID 130461517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).