3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline

C15H16BrNS — CID 107630101

IUPAC3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NC(c1cccs1)C1CC1
InChIInChI=1S/C15H16BrNS/c1-10-12(16)4-2-5-13(10)17-15(11-7-8-11)14-6-3-9-18-14/h2-6,9,11,15,17H,7-8H2,1H3
InChIKeyLCMWIHLSEXIKLC-UHFFFAOYSA-N
MW322.27 g/mol
LogP5.38
Rot. Bonds4

About 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline

3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline (PubChem CID 107630101) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline
PubChem CID107630101
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline
SMILESCc1c(Br)cccc1NC(c1cccs1)C1CC1
InChIInChI=1S/C15H16BrNS/c1-10-12(16)4-2-5-13(10)17-15(11-7-8-11)14-6-3-9-18-14/h2-6,9,11,15,17H,7-8H2,1H3
InChIKeyLCMWIHLSEXIKLC-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.27
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 54982930
2,6-dibromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 107597366
N-[cyclopropyl(thiophen-2-yl)methyl]-3-fluoro-5-methylaniline
CID 79055355
N-[cyclopropyl(thiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 55118586
2-(3-bromo-2-methylanilino)-1-thiophen-2-ylethanol
CID 107633618
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
CID 107609695
N-[cyclopropyl(thiophen-2-yl)methyl]propan-2-amine
CID 60713978
ethyl 2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzoate
CID 63423354
N-[cyclopentyl(thiophen-2-yl)methyl]-4-methylaniline
CID 43765836
4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797507
N-[cyclopropyl(thiophen-2-yl)methyl]-4-fluoro-3-methylaniline
CID 62810181
2,6-dichloro-N-[cyclopentyl(thiophen-2-yl)methyl]aniline
CID 65469886

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline?
The IUPAC name of 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline (CID 107630101) is 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline is Cc1c(Br)cccc1NC(c1cccs1)C1CC1.
What is the InChIKey of 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline?
The InChIKey is LCMWIHLSEXIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-10-12(16)4-2-5-13(10)17-15(11-7-8-11)14-6-3-9-18-14/h2-6,9,11,15,17H,7-8H2,1H3.
What are the key properties of 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline?
3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline has a molecular weight of 322.27 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]-2-methylaniline is sourced from PubChem (CID 107630101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).