2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

C14H23BrN2S — CID 116504016

IUPAC2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H23BrN2S/c1-3-18-9-8-13(10-16)17(2)11-12-6-4-5-7-14(12)15/h4-7,13H,3,8-11,16H2,1-2H3
InChIKeyJAQZGKXZFOLAMI-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.35
Rot. Bonds8

About 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine

2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (PubChem CID 116504016) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
PubChem CID116504016
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
SMILESCCSCCC(CN)N(C)Cc1ccccc1Br
InChIInChI=1S/C14H23BrN2S/c1-3-18-9-8-13(10-16)17(2)11-12-6-4-5-7-14(12)15/h4-7,13H,3,8-11,16H2,1-2H3
InChIKeyJAQZGKXZFOLAMI-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(2-bromophenyl)methyl]-4-methoxy-2-N,4-dimethylpentane-1,2-diamine
CID 106675587
2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 61412209
2-N-[(2-bromophenyl)methyl]-1-N,2-N-dimethylbutane-1,2-diamine
CID 62435018
2-N-[(2-bromophenyl)methyl]-1-N-ethyl-2-N-methylbutane-1,2-diamine
CID 62435019
2-N-[(2-bromophenyl)methyl]-2-N-methyl-1-N-propan-2-ylbutane-1,2-diamine
CID 55072605
N'-[(2-bromophenyl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080827
N-[(2-bromophenyl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 66163608
N-[(2-bromophenyl)methyl]-1-(2,4-dimethylphenyl)-N-methylethane-1,2-diamine
CID 61416089
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
N-[(2-bromophenyl)methyl]-1-(3-chlorophenyl)-N-methylethane-1,2-diamine
CID 61416664
2-N-[2-(2-bromophenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040195
2-N-(4-ethylphenyl)-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine
CID 116504073

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine (CID 116504016) is 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is CCSCCC(CN)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
The InChIKey is JAQZGKXZFOLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-3-18-9-8-13(10-16)17(2)11-12-6-4-5-7-14(12)15/h4-7,13H,3,8-11,16H2,1-2H3.
What are the key properties of 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine?
2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine has a molecular weight of 331.32 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromophenyl)methyl]-4-ethylsulfanyl-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 116504016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).