N-benzyl-2-butylsulfanyl-1-phenylethanamine

C19H25NS — CID 10851719

IUPACN-benzyl-2-butylsulfanyl-1-phenylethanamine
SMILESCCCCSCC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H25NS/c1-2-3-14-21-16-19(18-12-8-5-9-13-18)20-15-17-10-6-4-7-11-17/h4-13,19-20H,2-3,14-16H2,1H3
InChIKeyMKVUUJAPGPFXPP-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.05
Rot. Bonds9

About N-benzyl-2-butylsulfanyl-1-phenylethanamine

N-benzyl-2-butylsulfanyl-1-phenylethanamine (PubChem CID 10851719) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N-benzyl-2-butylsulfanyl-1-phenylethanamine.

Molecular Properties

Compound NameN-benzyl-2-butylsulfanyl-1-phenylethanamine
PubChem CID10851719
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN-benzyl-2-butylsulfanyl-1-phenylethanamine
SMILESCCCCSCC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H25NS/c1-2-3-14-21-16-19(18-12-8-5-9-13-18)20-15-17-10-6-4-7-11-17/h4-13,19-20H,2-3,14-16H2,1H3
InChIKeyMKVUUJAPGPFXPP-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-pentylsulfanyl-1-phenylethanamine
CID 107762924
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
2-butylsulfanyl-1-phenylethanamine
CID 63771735
[4-[(1-phenylpentylamino)methyl]phenyl]methanol
CID 107230172
4-[(1-phenylhexylamino)methyl]phenol
CID 115715711
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
N-ethyl-2-ethylsulfanyl-1-phenylethanamine
CID 64613608
N-ethyl-1-(4-phenylphenyl)-2-propylsulfanylethanamine
CID 64614907
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
2-butylsulfanyl-N-ethyl-1-(2-methylphenyl)ethanamine
CID 64610280
N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64611916
N-ethyl-1-(3-propylphenyl)-2-propylsulfanylethanamine
CID 116544428

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-butylsulfanyl-1-phenylethanamine?
The IUPAC name of N-benzyl-2-butylsulfanyl-1-phenylethanamine (CID 10851719) is N-benzyl-2-butylsulfanyl-1-phenylethanamine.
What is the SMILES notation for N-benzyl-2-butylsulfanyl-1-phenylethanamine?
The canonical SMILES for N-benzyl-2-butylsulfanyl-1-phenylethanamine is CCCCSCC(NCc1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-2-butylsulfanyl-1-phenylethanamine?
The InChIKey is MKVUUJAPGPFXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-2-3-14-21-16-19(18-12-8-5-9-13-18)20-15-17-10-6-4-7-11-17/h4-13,19-20H,2-3,14-16H2,1H3.
What are the key properties of N-benzyl-2-butylsulfanyl-1-phenylethanamine?
N-benzyl-2-butylsulfanyl-1-phenylethanamine has a molecular weight of 299.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-butylsulfanyl-1-phenylethanamine is sourced from PubChem (CID 10851719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).