N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine

C15H27BrN2O2S — CID 82944029

IUPACN-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
SMILESCCOCCN(CCNCc1cc(Br)cs1)CCOCC
InChIInChI=1S/C15H27BrN2O2S/c1-3-19-9-7-18(8-10-20-4-2)6-5-17-12-15-11-14(16)13-21-15/h11,13,17H,3-10,12H2,1-2H3
InChIKeyPSRWVTORVJRKCH-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.98
Rot. Bonds13

About N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine (PubChem CID 82944029) has the molecular formula C15H27BrN2O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
PubChem CID82944029
Molecular FormulaC15H27BrN2O2S
Molecular Weight379.36 g/mol
Exact Mass378.10
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
SMILESCCOCCN(CCNCc1cc(Br)cs1)CCOCC
InChIInChI=1S/C15H27BrN2O2S/c1-3-19-9-7-18(8-10-20-4-2)6-5-17-12-15-11-14(16)13-21-15/h11,13,17H,3-10,12H2,1-2H3
InChIKeyPSRWVTORVJRKCH-UHFFFAOYSA-N
XLogP2.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine 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-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
CID 63939322
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N',N'-bis(2-ethoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 82943480
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28834395
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N',N'-bis(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 82943589

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine (CID 82944029) is N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine is CCOCCN(CCNCc1cc(Br)cs1)CCOCC.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine?
The InChIKey is PSRWVTORVJRKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O2S/c1-3-19-9-7-18(8-10-20-4-2)6-5-17-12-15-11-14(16)13-21-15/h11,13,17H,3-10,12H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine has a molecular weight of 379.36 g/mol, XLogP of 2.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine is sourced from PubChem (CID 82944029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).