N,N-bis(2-chloroethyl)-4-propylsulfanylaniline

C13H19Cl2NS — CID 10779964

IUPACN,N-bis(2-chloroethyl)-4-propylsulfanylaniline
SMILESCCCSc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NS/c1-2-11-17-13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyOAMIXJQIJSHJRU-UHFFFAOYSA-N
MW292.28 g/mol
LogP4.47
Rot. Bonds8

About N,N-bis(2-chloroethyl)-4-propylsulfanylaniline

N,N-bis(2-chloroethyl)-4-propylsulfanylaniline (PubChem CID 10779964) has the molecular formula C13H19Cl2NS and a molecular weight of 292.28 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-propylsulfanylaniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-propylsulfanylaniline
PubChem CID10779964
Molecular FormulaC13H19Cl2NS
Molecular Weight292.28 g/mol
Exact Mass291.06
IUPAC NameN,N-bis(2-chloroethyl)-4-propylsulfanylaniline
SMILESCCCSc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NS/c1-2-11-17-13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyOAMIXJQIJSHJRU-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-propylsulfanylaniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-propylsulfanylaniline (CID 10779964) is N,N-bis(2-chloroethyl)-4-propylsulfanylaniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-propylsulfanylaniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-propylsulfanylaniline is CCCSc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-propylsulfanylaniline?
The InChIKey is OAMIXJQIJSHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NS/c1-2-11-17-13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-propylsulfanylaniline?
N,N-bis(2-chloroethyl)-4-propylsulfanylaniline has a molecular weight of 292.28 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-propylsulfanylaniline is sourced from PubChem (CID 10779964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).