1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline

C14H20BrN — CID 63447089

IUPAC1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(CCCCBr)C1
InChIInChI=1S/C14H20BrN/c1-12-10-13-6-2-3-7-14(13)16(11-12)9-5-4-8-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyAHLYWHCQOGUFKI-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.86
Rot. Bonds4

About 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline

1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline (PubChem CID 63447089) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline
PubChem CID63447089
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(CCCCBr)C1
InChIInChI=1S/C14H20BrN/c1-12-10-13-6-2-3-7-14(13)16(11-12)9-5-4-8-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyAHLYWHCQOGUFKI-UHFFFAOYSA-N
XLogP3.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-amine
CID 63404154
N-tert-butyl-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-amine
CID 63492799
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 63491756
4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-amine
CID 63468992
1-(4-bromobutyl)-2-methyl-2,3-dihydroindole
CID 61286704
4,4-dimethyl-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-3-one
CID 63484285
N-[3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propyl]cyclohexanamine
CID 63502793
1-amino-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-ol
CID 64818927
2-amino-2-methyl-5-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)pentanenitrile
CID 63465804
2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)acetonitrile
CID 15304197
2-amino-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-ol
CID 64791398
1-[2-(4-bromophenoxy)ethyl]-3-methyl-3,4-dihydro-2H-quinoline
CID 63458022

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline (CID 63447089) is 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline is CC1Cc2ccccc2N(CCCCBr)C1.
What is the InChIKey of 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is AHLYWHCQOGUFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-12-10-13-6-2-3-7-14(13)16(11-12)9-5-4-8-15/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline?
1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 282.22 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutyl)-3-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 63447089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).