N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline

C14H12BrN3S — CID 115379889

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline
SMILESBrc1ccsc1CNc1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H12BrN3S/c15-13-4-7-19-14(13)9-17-11-2-1-3-12(8-11)18-6-5-16-10-18/h1-8,10,17H,9H2
InChIKeyCOQHUCIIEXBXBO-UHFFFAOYSA-N
MW334.24 g/mol
LogP4.31
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline

N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline (PubChem CID 115379889) has the molecular formula C14H12BrN3S and a molecular weight of 334.24 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline
PubChem CID115379889
Molecular FormulaC14H12BrN3S
Molecular Weight334.24 g/mol
Exact Mass332.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline
SMILESBrc1ccsc1CNc1cccc(-n2ccnc2)c1
InChIInChI=1S/C14H12BrN3S/c15-13-4-7-19-14(13)9-17-11-2-1-3-12(8-11)18-6-5-16-10-18/h1-8,10,17H,9H2
InChIKeyCOQHUCIIEXBXBO-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-bromophenyl)methyl]-3-imidazol-1-ylaniline
CID 43678363
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)aniline
CID 43678338
N-[(3-bromo-4-fluorophenyl)methyl]-3-imidazol-1-ylaniline
CID 43678377
3-bromo-N-(3-imidazol-1-ylphenyl)thiophene-2-sulfonamide
CID 61456011
4-[(3-imidazol-1-ylanilino)methyl]phenol
CID 43678301
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]aniline
CID 43678312
3-imidazol-1-yl-N-(pyrazin-2-ylmethyl)aniline
CID 55110075
3-imidazol-1-yl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868679
3-imidazol-1-yl-N-(2-phenylethyl)aniline
CID 43678331
N-[(3-bromothiophen-2-yl)methyl]-3-iodoaniline
CID 63487819
3-imidazol-1-yl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756648
N-[(4-fluoro-2-methylphenyl)methyl]-3-imidazol-1-ylaniline
CID 62134903

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline (CID 115379889) is N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline is Brc1ccsc1CNc1cccc(-n2ccnc2)c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline?
The InChIKey is COQHUCIIEXBXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3S/c15-13-4-7-19-14(13)9-17-11-2-1-3-12(8-11)18-6-5-16-10-18/h1-8,10,17H,9H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline?
N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline has a molecular weight of 334.24 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-imidazol-1-ylaniline is sourced from PubChem (CID 115379889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).