1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine

C22H24BrN3 — CID 91229253

IUPAC1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine
SMILESBrc1ccc2c(c1)CN=CC2/C=N/c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H24BrN3/c23-20-6-9-22-18(12-20)13-24-14-19(22)15-25-21-7-4-17(5-8-21)16-26-10-2-1-3-11-26/h4-9,12,14-15,19H,1-3,10-11,13,16H2/b25-15+
InChIKeyHDHNPWCFIBEKSL-MFKUBSTISA-N
MW410.36 g/mol
LogP5.51
Rot. Bonds4

About 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine

1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine (PubChem CID 91229253) has the molecular formula C22H24BrN3 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine.

Molecular Properties

Compound Name1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine
PubChem CID91229253
Molecular FormulaC22H24BrN3
Molecular Weight410.36 g/mol
Exact Mass409.12
IUPAC Name1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine
SMILESBrc1ccc2c(c1)CN=CC2/C=N/c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C22H24BrN3/c23-20-6-9-22-18(12-20)13-24-14-19(22)15-25-21-7-4-17(5-8-21)16-26-10-2-1-3-11-26/h4-9,12,14-15,19H,1-3,10-11,13,16H2/b25-15+
InChIKeyHDHNPWCFIBEKSL-MFKUBSTISA-N
XLogP5.51
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromophenyl)methyl]piperidine;phenylmethanamine
CID 174819017
N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 141177555
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
1-benzylazepane
CID 10954328
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
CID 170561008
1-[1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]piperidine
CID 55159178
1-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydropyrrolo[3,2-f]quinolin-2-one
CID 90784526
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 56594240

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine?
The IUPAC name of 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine (CID 91229253) is 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine.
What is the SMILES notation for 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine?
The canonical SMILES for 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine is Brc1ccc2c(c1)CN=CC2/C=N/c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine?
The InChIKey is HDHNPWCFIBEKSL-MFKUBSTISA-N. The full InChI is InChI=1S/C22H24BrN3/c23-20-6-9-22-18(12-20)13-24-14-19(22)15-25-21-7-4-17(5-8-21)16-26-10-2-1-3-11-26/h4-9,12,14-15,19H,1-3,10-11,13,16H2/b25-15+.
What are the key properties of 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine?
1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine has a molecular weight of 410.36 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,4-dihydroisoquinolin-4-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]methanimine is sourced from PubChem (CID 91229253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).