2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline

C15H17BrN2S — CID 43461005

IUPAC2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccccc1CN(Cc1ccc(Br)s1)C1CC1
InChIInChI=1S/C15H17BrN2S/c16-15-8-7-13(19-15)10-18(12-5-6-12)9-11-3-1-2-4-14(11)17/h1-4,7-8,12H,5-6,9-10,17H2
InChIKeyMNAIQFHXAYOEMH-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.26
Rot. Bonds5

About 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline

2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline (PubChem CID 43461005) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline
PubChem CID43461005
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccccc1CN(Cc1ccc(Br)s1)C1CC1
InChIInChI=1S/C15H17BrN2S/c16-15-8-7-13(19-15)10-18(12-5-6-12)9-11-3-1-2-4-14(11)17/h1-4,7-8,12H,5-6,9-10,17H2
InChIKeyMNAIQFHXAYOEMH-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline 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-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969
2-[[(5-bromothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460471
2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline
CID 112640948
N-[(2-aminophenyl)methyl]-5-bromo-N-cyclopropylthiophene-2-carboxamide
CID 43460891
2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
CID 104798300
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
2-[[cyclopropyl(3-fluoropropyl)amino]methyl]aniline
CID 81105780
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982
2-[[cyclopropyl(2-methylpentyl)amino]methyl]aniline
CID 62265361
2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
CID 106864211
2-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]ethyl]aniline
CID 62496584
3-(2-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide;hydrochloride
CID 120608213

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline?
The IUPAC name of 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline (CID 43461005) is 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline.
What is the SMILES notation for 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline?
The canonical SMILES for 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline is Nc1ccccc1CN(Cc1ccc(Br)s1)C1CC1.
What is the InChIKey of 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline?
The InChIKey is MNAIQFHXAYOEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c16-15-8-7-13(19-15)10-18(12-5-6-12)9-11-3-1-2-4-14(11)17/h1-4,7-8,12H,5-6,9-10,17H2.
What are the key properties of 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline?
2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline has a molecular weight of 337.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline is sourced from PubChem (CID 43461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).