6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine

C13H13Cl2N3O — CID 54897442

IUPAC6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESClc1cc(Cl)c2c(c1)C(NCc1cn[nH]c1)CCO2
InChIInChI=1S/C13H13Cl2N3O/c14-9-3-10-12(16-5-8-6-17-18-7-8)1-2-19-13(10)11(15)4-9/h3-4,6-7,12,16H,1-2,5H2,(H,17,18)
InChIKeyMIYXDOGQDXAYFL-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.33
Rot. Bonds3

About 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine

6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 54897442) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID54897442
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
SMILESClc1cc(Cl)c2c(c1)C(NCc1cn[nH]c1)CCO2
InChIInChI=1S/C13H13Cl2N3O/c14-9-3-10-12(16-5-8-6-17-18-7-8)1-2-19-13(10)11(15)4-9/h3-4,6-7,12,16H,1-2,5H2,(H,17,18)
InChIKeyMIYXDOGQDXAYFL-UHFFFAOYSA-N
XLogP3.33
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6,8-dichloro-N-[(5-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 62846074
N'-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)ethane-1,2-diamine
CID 60888947
6,8-dichloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61014453
6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 64548316
6,8-dichloro-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769334
6,8-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 65230413
6,8-dichloro-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 43769607
6,8-dichloro-N-(pyridazin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 106895378
6,8-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 61016507
3-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]-1,1-difluoropropan-2-ol
CID 103788042
4-[(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)amino]butanoic acid
CID 60782781
6,8-dichloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 106395863

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine (CID 54897442) is 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine is Clc1cc(Cl)c2c(c1)C(NCc1cn[nH]c1)CCO2.
What is the InChIKey of 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is MIYXDOGQDXAYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-9-3-10-12(16-5-8-6-17-18-7-8)1-2-19-13(10)11(15)4-9/h3-4,6-7,12,16H,1-2,5H2,(H,17,18).
What are the key properties of 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine?
6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 298.17 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 54897442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).