N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine

C12H21BrN2S — CID 115252576

IUPACN'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNCCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-9(2)10(6-14)7-15-4-3-12-5-11(13)8-16-12/h5,8-10,15H,3-4,6-7,14H2,1-2H3
InChIKeyMTFMAHZZFKXZHX-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.87
Rot. Bonds7

About N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine

N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine (PubChem CID 115252576) has the molecular formula C12H21BrN2S and a molecular weight of 305.28 g/mol. Its IUPAC name is N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
PubChem CID115252576
Molecular FormulaC12H21BrN2S
Molecular Weight305.28 g/mol
Exact Mass304.06
IUPAC NameN'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNCCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-9(2)10(6-14)7-15-4-3-12-5-11(13)8-16-12/h5,8-10,15H,3-4,6-7,14H2,1-2H3
InChIKeyMTFMAHZZFKXZHX-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-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

2-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-1-amine
CID 62504678
2-(4-bromothiophen-2-yl)ethylhydrazine
CID 105220814
4-(4-bromothiophen-2-yl)-2,3-dimethylbutan-1-amine
CID 81009780
N'-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropane-1,3-diamine
CID 115198009
N'-[2-(furan-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 65232705
4-bromo-2-(3-bromo-4-methylpentyl)thiophene
CID 63472952
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
N-(3-amino-2-methylpropyl)-4-(4-bromothiophen-2-yl)butanamide
CID 115271782
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
3-(4-bromothiophen-2-yl)-N-ethylpropan-1-amine
CID 62530402
N'-[2-(cyclopenten-1-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 106169973
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine (CID 115252576) is N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine is CC(C)C(CN)CNCCc1cc(Br)cs1.
What is the InChIKey of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is MTFMAHZZFKXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-9(2)10(6-14)7-15-4-3-12-5-11(13)8-16-12/h5,8-10,15H,3-4,6-7,14H2,1-2H3.
What are the key properties of N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine?
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 305.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromothiophen-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 115252576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).