N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine

C24H34N2S — CID 118585042

IUPACN-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1ccc(CSCCCN(CCCN2CCCC2)Cc2ccccc2)cc1
InChIInChI=1S/C24H34N2S/c1-3-11-23(12-4-1)21-26(18-9-17-25-15-7-8-16-25)19-10-20-27-22-24-13-5-2-6-14-24/h1-6,11-14H,7-10,15-22H2
InChIKeyXGYBNQXURSWISM-UHFFFAOYSA-N
MW382.62 g/mol
LogP5.30
Rot. Bonds12

About N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine

N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 118585042) has the molecular formula C24H34N2S and a molecular weight of 382.62 g/mol. Its IUPAC name is N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID118585042
Molecular FormulaC24H34N2S
Molecular Weight382.62 g/mol
Exact Mass382.24
IUPAC NameN-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESc1ccc(CSCCCN(CCCN2CCCC2)Cc2ccccc2)cc1
InChIInChI=1S/C24H34N2S/c1-3-11-23(12-4-1)21-26(18-9-17-25-15-7-8-16-25)19-10-20-27-22-24-13-5-2-6-14-24/h1-6,11-14H,7-10,15-22H2
InChIKeyXGYBNQXURSWISM-UHFFFAOYSA-N
XLogP5.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-(3-benzylsulfanylpropyl)-N,N-dimethylpropane-1,3-diamine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-morpholin-4-ylpropan-1-amine;N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-morpholin-4-ylpropan-1-amine;N-(3-benzylsulfanylpropyl)-N-methyl-3-pyrrolidin-1-ylpropan-1-amine;N'-(3-benzylsulfanylpropyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 158289932
N'-benzyl-N'-(3-pyrrolidin-1-ylpropyl)propane-1,3-diamine
CID 107367822
1-[3-(dibenzylamino)propyl]piperidin-4-amine
CID 18403417
N-(3-methylsulfanylpropyl)-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 118584768
N-benzyl-N-[(3-chloro-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 20766137
1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone
CID 75434924
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
benzyl-[3-[1,4,12-tris[3-[benzyl(carboxy)amino]propyl]-1,4,8,12-tetrazacyclopentadec-8-yl]propyl]carbamic acid
CID 57372008
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine;ethane
CID 143170220
N-benzyl-N-[(3-ethylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 143169976
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
2-(azepan-1-yl)-N-benzyl-N-methylethanamine
CID 54806241

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 118585042) is N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine is c1ccc(CSCCCN(CCCN2CCCC2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is XGYBNQXURSWISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2S/c1-3-11-23(12-4-1)21-26(18-9-17-25-15-7-8-16-25)19-10-20-27-22-24-13-5-2-6-14-24/h1-6,11-14H,7-10,15-22H2.
What are the key properties of N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 382.62 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 118585042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).