2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride

C14H18ClNO — CID 82041996

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)N1CCCc2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10(2)13(14(15)17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,10,13H,5,7,9H2,1-2H3
InChIKeyJHJQCXFFYJYBST-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.23
Rot. Bonds3

About 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride

2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride (PubChem CID 82041996) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride
PubChem CID82041996
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)N1CCCc2ccccc21
InChIInChI=1S/C14H18ClNO/c1-10(2)13(14(15)17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,10,13H,5,7,9H2,1-2H3
InChIKeyJHJQCXFFYJYBST-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-quinolin-1-yl)propanoyl chloride
CID 12730427
2,4-bis(3,4-dihydro-2H-quinolin-1-yl)pentan-3-one
CID 151944573
(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 42223767
1-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-1-ol
CID 121357629
2-(2,3-dihydroindol-1-yl)-3-methylbutanamide
CID 82040813
2-(3,4-dihydro-2H-quinolin-1-yl)butanamide
CID 62901418
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(propan-2-ylcarbamoyl)propanamide
CID 51242293
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(1-phenylethyl)propanamide
CID 46800848
2-(3,4-dihydro-2H-quinolin-1-yl)-N-propan-2-ylpropan-1-amine
CID 62425260
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 24506586

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride (CID 82041996) is 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride is CC(C)C(C(=O)Cl)N1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride?
The InChIKey is JHJQCXFFYJYBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(2)13(14(15)17)16-9-5-7-11-6-3-4-8-12(11)16/h3-4,6,8,10,13H,5,7,9H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride?
2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride has a molecular weight of 251.76 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbutanoyl chloride is sourced from PubChem (CID 82041996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).