N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine

C14H16BrN3O — CID 102805476

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrN3O/c1-9-13(8-18(2)17-9)16-7-12-6-10-5-11(15)3-4-14(10)19-12/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyBAHLQQIOSAOFSA-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.91
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine (PubChem CID 102805476) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
PubChem CID102805476
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
SMILESCc1nn(C)cc1NCC1Cc2cc(Br)ccc2O1
InChIInChI=1S/C14H16BrN3O/c1-9-13(8-18(2)17-9)16-7-12-6-10-5-11(15)3-4-14(10)19-12/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyBAHLQQIOSAOFSA-UHFFFAOYSA-N
XLogP2.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-1-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-amine
CID 107462950
2,6-dibromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66393732
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 107462852
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-chloro-5-methoxyaniline
CID 66393952
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dichloroaniline
CID 107789032
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 115989785
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-ethoxyaniline
CID 66393336
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392578
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 66393927
1-(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-N-ethoxymethanamine
CID 66392429

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine (CID 102805476) is N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine is Cc1nn(C)cc1NCC1Cc2cc(Br)ccc2O1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine?
The InChIKey is BAHLQQIOSAOFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-13(8-18(2)17-9)16-7-12-6-10-5-11(15)3-4-14(10)19-12/h3-5,8,12,16H,6-7H2,1-2H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine has a molecular weight of 322.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine is sourced from PubChem (CID 102805476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).