1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine

C24H31BrN2 — CID 59105340

IUPAC1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
SMILESC/N=C(\C)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C24H31BrN2/c1-18-7-8-24(25)23(15-18)17-21-10-13-27(14-11-21)12-9-20-5-4-6-22(16-20)19(2)26-3/h4-8,15-16,21H,9-14,17H2,1-3H3/b26-19+
InChIKeyDIAWKIIBSQJMGC-LGUFXXKBSA-N
MW427.43 g/mol
LogP5.69
Rot. Bonds6

About 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine

1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine (PubChem CID 59105340) has the molecular formula C24H31BrN2 and a molecular weight of 427.43 g/mol. Its IUPAC name is 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine.

Molecular Properties

Compound Name1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
PubChem CID59105340
Molecular FormulaC24H31BrN2
Molecular Weight427.43 g/mol
Exact Mass426.17
IUPAC Name1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
SMILESC/N=C(\C)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C24H31BrN2/c1-18-7-8-24(25)23(15-18)17-21-10-13-27(14-11-21)12-9-20-5-4-6-22(16-20)19(2)26-3/h4-8,15-16,21H,9-14,17H2,1-3H3/b26-19+
InChIKeyDIAWKIIBSQJMGC-LGUFXXKBSA-N
XLogP5.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium
CID 146860780
N-[2-(2-bromophenyl)ethyl]-1-phenylethanimine
CID 85785852
N-[(2R)-2-(2-bromophenyl)propyl]-1-phenylethanimine
CID 134879976
2-[1-(2-bromophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine
CID 3068656
6-(2-Bromophenyl)-1,2,3,4,7,8,9,9a-octahydroquinolizin-5-ium
CID 15599076
1-(4-bromophenyl)-N-methyl-1-piperidin-4-ylmethanimine
CID 23525898
(NZ)-N-[(4-bromophenyl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
CID 58041857
4-[4-[C-(4-bromophenyl)-N-methylcarbonimidoyl]piperidin-1-yl]-1-methylpiperidine-4-carbonitrile
CID 59072276
4-[(2-Bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine
CID 59105333
4-[(2-Bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine
CID 59105341
4-[(2-Bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine
CID 59105345
(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine
CID 59105353

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine?
The IUPAC name of 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine (CID 59105340) is 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine.
What is the SMILES notation for 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine?
The canonical SMILES for 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine is C/N=C(\C)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1.
What is the InChIKey of 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine?
The InChIKey is DIAWKIIBSQJMGC-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H31BrN2/c1-18-7-8-24(25)23(15-18)17-21-10-13-27(14-11-21)12-9-20-5-4-6-22(16-20)19(2)26-3/h4-8,15-16,21H,9-14,17H2,1-3H3/b26-19+.
What are the key properties of 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine?
1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine has a molecular weight of 427.43 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine is sourced from PubChem (CID 59105340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).