4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline

C15H17BrN2S — CID 112558192

IUPAC4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline
SMILESNc1ccc(C2(CNCc3sccc3Br)CC2)cc1
InChIInChI=1S/C15H17BrN2S/c16-13-5-8-19-14(13)9-18-10-15(6-7-15)11-1-3-12(17)4-2-11/h1-5,8,18H,6-7,9-10,17H2
InChIKeyDQWWUYNARFOLLE-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.91
Rot. Bonds5

About 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline

4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline (PubChem CID 112558192) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline
PubChem CID112558192
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline
SMILESNc1ccc(C2(CNCc3sccc3Br)CC2)cc1
InChIInChI=1S/C15H17BrN2S/c16-13-5-8-19-14(13)9-18-10-15(6-7-15)11-1-3-12(17)4-2-11/h1-5,8,18H,6-7,9-10,17H2
InChIKeyDQWWUYNARFOLLE-UHFFFAOYSA-N
XLogP3.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(thiophen-2-ylmethylamino)methyl]cyclopropyl]aniline
CID 112558033
2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
CID 81171043
1-(3-bromothiophen-2-yl)-N-[(2-ethylpyrrolidin-2-yl)methyl]methanamine
CID 83072733
N-[(3-bromothiophen-2-yl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223869
N-[(3-bromothiophen-2-yl)methyl]-1-(3,5-dimethylphenyl)methanamine
CID 78943535
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
1-(3-bromothiophen-2-yl)-N-[(2-propylpyrrolidin-2-yl)methyl]methanamine
CID 106976495
N-[(1-phenylcyclopropyl)methyl]-1-thiophen-2-ylmethanamine
CID 60760072
N-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-amine
CID 107423728
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
tert-butyl N-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclobutyl]carbamate
CID 104756818
2-N-[(3-bromothiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652753

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline?
The IUPAC name of 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline (CID 112558192) is 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline.
What is the SMILES notation for 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline?
The canonical SMILES for 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline is Nc1ccc(C2(CNCc3sccc3Br)CC2)cc1.
What is the InChIKey of 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline?
The InChIKey is DQWWUYNARFOLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c16-13-5-8-19-14(13)9-18-10-15(6-7-15)11-1-3-12(17)4-2-11/h1-5,8,18H,6-7,9-10,17H2.
What are the key properties of 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline?
4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline has a molecular weight of 337.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3-bromothiophen-2-yl)methylamino]methyl]cyclopropyl]aniline is sourced from PubChem (CID 112558192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).