1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride

C14H18BrClN4 — CID 120897129

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride
SMILESCl.Cn1ncc(Br)c1CN1CCCc2c(N)cccc21
InChIInChI=1S/C14H17BrN4.ClH/c1-18-14(11(15)8-17-18)9-19-7-3-4-10-12(16)5-2-6-13(10)19;/h2,5-6,8H,3-4,7,9,16H2,1H3;1H
InChIKeyBEKGJDWZINHXJA-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.14
Rot. Bonds2

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride (PubChem CID 120897129) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride
PubChem CID120897129
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride
SMILESCl.Cn1ncc(Br)c1CN1CCCc2c(N)cccc21
InChIInChI=1S/C14H17BrN4.ClH/c1-18-14(11(15)8-17-18)9-19-7-3-4-10-12(16)5-2-6-13(10)19;/h2,5-6,8H,3-4,7,9,16H2,1H3;1H
InChIKeyBEKGJDWZINHXJA-UHFFFAOYSA-N
XLogP3.14
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride (CID 120897129) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride is Cl.Cn1ncc(Br)c1CN1CCCc2c(N)cccc21.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride?
The InChIKey is BEKGJDWZINHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4.ClH/c1-18-14(11(15)8-17-18)9-19-7-3-4-10-12(16)5-2-6-13(10)19;/h2,5-6,8H,3-4,7,9,16H2,1H3;1H.
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride has a molecular weight of 357.68 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-5-amine;hydrochloride is sourced from PubChem (CID 120897129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).