N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine

C19H24ClNS — CID 88974044

IUPACN-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine
SMILESCC(CCSc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C19H24ClNS/c1-17(12-15-22-19-10-6-3-7-11-19)21(14-13-20)16-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3
InChIKeyPTFLADCGLZWBMP-UHFFFAOYSA-N
MW333.93 g/mol
LogP5.30
Rot. Bonds9

About N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine

N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine (PubChem CID 88974044) has the molecular formula C19H24ClNS and a molecular weight of 333.93 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine
PubChem CID88974044
Molecular FormulaC19H24ClNS
Molecular Weight333.93 g/mol
Exact Mass333.13
IUPAC NameN-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine
SMILESCC(CCSc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C19H24ClNS/c1-17(12-15-22-19-10-6-3-7-11-19)21(14-13-20)16-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3
InChIKeyPTFLADCGLZWBMP-UHFFFAOYSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
CID 79229117
N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
3-(chloromethyl)pentylsulfanylbenzene
CID 79224283
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
N'-benzyl-N'-[1-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 106511300
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine (CID 88974044) is N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine is CC(CCSc1ccccc1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine?
The InChIKey is PTFLADCGLZWBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNS/c1-17(12-15-22-19-10-6-3-7-11-19)21(14-13-20)16-18-8-4-2-5-9-18/h2-11,17H,12-16H2,1H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine?
N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine has a molecular weight of 333.93 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 88974044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).