tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate

C15H24Br2N2O3S — CID 107257292

IUPACtert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNCc1cc(Br)c(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24Br2N2O3S/c1-10(20)9-19(14(21)22-15(2,3)4)6-5-18-8-11-7-12(16)13(17)23-11/h7,10,18,20H,5-6,8-9H2,1-4H3
InChIKeyKGMQYZHHPCXCOT-UHFFFAOYSA-N
MW472.24 g/mol
LogP3.98
Rot. Bonds7

About tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate

tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate (PubChem CID 107257292) has the molecular formula C15H24Br2N2O3S and a molecular weight of 472.24 g/mol. Its IUPAC name is tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
PubChem CID107257292
Molecular FormulaC15H24Br2N2O3S
Molecular Weight472.24 g/mol
Exact Mass469.99
IUPAC Nametert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
SMILESCC(O)CN(CCNCc1cc(Br)c(Br)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H24Br2N2O3S/c1-10(20)9-19(14(21)22-15(2,3)4)6-5-18-8-11-7-12(16)13(17)23-11/h7,10,18,20H,5-6,8-9H2,1-4H3
InChIKeyKGMQYZHHPCXCOT-UHFFFAOYSA-N
XLogP3.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.24
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate 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

tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
tert-butyl N-(2-hydroxypropyl)-N-[2-[(5-nitrothiophen-2-yl)methylamino]ethyl]carbamate
CID 114078129
tert-butyl N-[2-[(5-ethylfuran-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257164
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245718
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153
tert-butyl N-(2-hydroxypropyl)-N-[2-[(3-methoxy-2-methylpropyl)amino]ethyl]carbamate
CID 107257320
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246388
tert-butyl N-(2-hydroxypropyl)-N-[2-[1-(5-methylthiophen-2-yl)ethylamino]ethyl]carbamate
CID 107257062
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate (CID 107257292) is tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate is CC(O)CN(CCNCc1cc(Br)c(Br)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
The InChIKey is KGMQYZHHPCXCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Br2N2O3S/c1-10(20)9-19(14(21)22-15(2,3)4)6-5-18-8-11-7-12(16)13(17)23-11/h7,10,18,20H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate?
tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate has a molecular weight of 472.24 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate is sourced from PubChem (CID 107257292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).