2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline

C21H25BrN2 — CID 170561008

IUPAC2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CCN(C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C21H25BrN2/c22-20-7-6-19-16-24(13-8-18(19)14-20)21-9-11-23(12-10-21)15-17-4-2-1-3-5-17/h1-7,14,21H,8-13,15-16H2
InChIKeyNSHKEKMHNYXZHY-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.47
Rot. Bonds3

About 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline

2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline (PubChem CID 170561008) has the molecular formula C21H25BrN2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
PubChem CID170561008
Molecular FormulaC21H25BrN2
Molecular Weight385.35 g/mol
Exact Mass384.12
IUPAC Name2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
SMILESBrc1ccc2c(c1)CCN(C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C21H25BrN2/c22-20-7-6-19-16-24(13-8-18(19)14-20)21-9-11-23(12-10-21)15-17-4-2-1-3-5-17/h1-7,14,21H,8-13,15-16H2
InChIKeyNSHKEKMHNYXZHY-UHFFFAOYSA-N
XLogP4.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-cyclobutyl-3,4-dihydro-1H-isoquinoline
CID 84711609
4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carboxylic acid
CID 174157489
2-(1-benzylpiperidin-4-yl)-3,4-dihydro-1H-2,7-naphthyridine
CID 164880602
2-(1-benzylpiperidin-4-yl)-1,3-dihydroisoindole-5-carbonitrile
CID 94778714
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
7-bromo-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine
CID 58277899
6-bromo-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinoline
CID 84738511
(3R,4R)-1-benzyl-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 156503157
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
1-benzyl-4-cyclopropylpiperazine
CID 69195043
1-(1-benzylpiperidin-4-yl)piperidin-4-ol
CID 67272846

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline (CID 170561008) is 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline is Brc1ccc2c(c1)CCN(C1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline?
The InChIKey is NSHKEKMHNYXZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2/c22-20-7-6-19-16-24(13-8-18(19)14-20)21-9-11-23(12-10-21)15-17-4-2-1-3-5-17/h1-7,14,21H,8-13,15-16H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline?
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline has a molecular weight of 385.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170561008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).