5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline

C15H17BrN2S — CID 79712882

IUPAC5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
SMILESNc1cc(Br)ccc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H17BrN2S/c16-13-2-1-12(15(17)7-13)9-18(14-3-4-14)8-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,8-9,17H2
InChIKeyVJXGQWYBBXAGOL-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.26
Rot. Bonds5

About 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline

5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline (PubChem CID 79712882) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
PubChem CID79712882
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
SMILESNc1cc(Br)ccc1CN(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H17BrN2S/c16-13-2-1-12(15(17)7-13)9-18(14-3-4-14)8-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,8-9,17H2
InChIKeyVJXGQWYBBXAGOL-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'}

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Related Compounds

4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
4-amino-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434027
2-amino-4-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]phenol
CID 61434075
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
2-amino-4-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 61433555
N-[[2-(aminomethyl)phenyl]methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61433648
5-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433786
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701
N-[(4-iodophenyl)methyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 65478755
2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61434453
N-[2-(3-bromophenoxy)ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 63458323
6-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 79243021

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline?
The IUPAC name of 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline (CID 79712882) is 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline is Nc1cc(Br)ccc1CN(Cc1ccsc1)C1CC1.
What is the InChIKey of 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline?
The InChIKey is VJXGQWYBBXAGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c16-13-2-1-12(15(17)7-13)9-18(14-3-4-14)8-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,8-9,17H2.
What are the key properties of 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline?
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]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 5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 79712882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).