N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

C25H28F2N2 — CID 145489453

IUPACN-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCNCc1ccccc1.Fc1ccc(CC2Cc3ccccc3CN2)c(F)c1
InChIInChI=1S/C16H15F2N.C9H13N/c17-14-6-5-12(16(18)9-14)8-15-7-11-3-1-2-4-13(11)10-19-15;1-2-10-8-9-6-4-3-5-7-9/h1-6,9,15,19H,7-8,10H2;3-7,10H,2,8H2,1H3
InChIKeyKNRLQOUGBXNCPX-UHFFFAOYSA-N
MW394.51 g/mol
LogP5.02
Rot. Bonds5

About N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline

N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 145489453) has the molecular formula C25H28F2N2 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound NameN-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID145489453
Molecular FormulaC25H28F2N2
Molecular Weight394.51 g/mol
Exact Mass394.22
IUPAC NameN-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCCNCc1ccccc1.Fc1ccc(CC2Cc3ccccc3CN2)c(F)c1
InChIInChI=1S/C16H15F2N.C9H13N/c17-14-6-5-12(16(18)9-14)8-15-7-11-3-1-2-4-13(11)10-19-15;1-2-10-8-9-6-4-3-5-7-9/h1-6,9,15,19H,7-8,10H2;3-7,10H,2,8H2,1H3
InChIKeyKNRLQOUGBXNCPX-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(7-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]ethanamine
CID 105462031
3-benzyl-6-fluoro-1,2,3,4-tetrahydroisoquinoline;methanamine;toluene
CID 145489428
4,4-bis(4-fluorophenyl)-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]butan-1-amine
CID 178070473
N-[(4-fluorophenyl)methyl]ethanamine
CID 4716481
3-benzyl-8-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 59323086
N-[[2-[(2,4-difluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017187
3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 62721512
N-benzylethanamine;trimethylsilane
CID 173401135
N-benzylethanamine;tris(yttrium)
CID 158198357
4-(2,4-difluorophenyl)-N-ethyl-2-phenylbutan-1-amine
CID 81027876
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
methyl 2-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-3-yl)acetate
CID 105480345

Frequently Asked Questions

What is the IUPAC name of N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 145489453) is N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is CCNCc1ccccc1.Fc1ccc(CC2Cc3ccccc3CN2)c(F)c1.
What is the InChIKey of N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KNRLQOUGBXNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N.C9H13N/c17-14-6-5-12(16(18)9-14)8-15-7-11-3-1-2-4-13(11)10-19-15;1-2-10-8-9-6-4-3-5-7-9/h1-6,9,15,19H,7-8,10H2;3-7,10H,2,8H2,1H3.
What are the key properties of N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline?
N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 394.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylethanamine;3-[(2,4-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 145489453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).