N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine

C14H22BrNS — CID 80673627

IUPACN-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine
SMILESCCCCN(CCBr)CCSc1ccccc1
InChIInChI=1S/C14H22BrNS/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyDBKJDUHIKLEUKQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.28
Rot. Bonds9

About N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine

N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine (PubChem CID 80673627) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine
PubChem CID80673627
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine
SMILESCCCCN(CCBr)CCSc1ccccc1
InChIInChI=1S/C14H22BrNS/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3
InChIKeyDBKJDUHIKLEUKQ-UHFFFAOYSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
CID 114263726
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
nickel;octylsulfanylbenzene
CID 157277722
N,N-dibutyl-4,4-diphenylbutan-1-amine
CID 3026479
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-(2-bromoethyl)-N-propylbutan-1-amine
CID 80672792
N,N-dibutylbutan-1-amine;phenol
CID 172785095
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
N-ethyl-2-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 79481980

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine (CID 80673627) is N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine is CCCCN(CCBr)CCSc1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine?
The InChIKey is DBKJDUHIKLEUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-2-3-10-16(11-9-15)12-13-17-14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine?
N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2-phenylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 80673627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).