2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline

C14H16BrN3 — CID 82761082

IUPAC2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2cncn2C2CC2)c1
InChIInChI=1S/C14H16BrN3/c1-10-2-5-13(15)14(6-10)17-8-12-7-16-9-18(12)11-3-4-11/h2,5-7,9,11,17H,3-4,8H2,1H3
InChIKeyYQDTWVGHGBOCFQ-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.90
Rot. Bonds4

About 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline

2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline (PubChem CID 82761082) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
PubChem CID82761082
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2cncn2C2CC2)c1
InChIInChI=1S/C14H16BrN3/c1-10-2-5-13(15)14(6-10)17-8-12-7-16-9-18(12)11-3-4-11/h2,5-7,9,11,17H,3-4,8H2,1H3
InChIKeyYQDTWVGHGBOCFQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline (CID 82761082) is 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline is Cc1ccc(Br)c(NCc2cncn2C2CC2)c1.
What is the InChIKey of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline?
The InChIKey is YQDTWVGHGBOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-10-2-5-13(15)14(6-10)17-8-12-7-16-9-18(12)11-3-4-11/h2,5-7,9,11,17H,3-4,8H2,1H3.
What are the key properties of 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline?
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline has a molecular weight of 306.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline is sourced from PubChem (CID 82761082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).