2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline

C16H11Cl3N2 — CID 107037484

IUPAC2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
SMILESClc1cc(Cl)c(NCc2ccc3cnccc3c2)cc1Cl
InChIInChI=1S/C16H11Cl3N2/c17-13-6-15(19)16(7-14(13)18)21-8-10-1-2-12-9-20-4-3-11(12)5-10/h1-7,9,21H,8H2
InChIKeyAVSHZERPUBKMFI-UHFFFAOYSA-N
MW337.64 g/mol
LogP5.81
Rot. Bonds3

About 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline

2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline (PubChem CID 107037484) has the molecular formula C16H11Cl3N2 and a molecular weight of 337.64 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
PubChem CID107037484
Molecular FormulaC16H11Cl3N2
Molecular Weight337.64 g/mol
Exact Mass336.00
IUPAC Name2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline
SMILESClc1cc(Cl)c(NCc2ccc3cnccc3c2)cc1Cl
InChIInChI=1S/C16H11Cl3N2/c17-13-6-15(19)16(7-14(13)18)21-8-10-1-2-12-9-20-4-3-11(12)5-10/h1-7,9,21H,8H2
InChIKeyAVSHZERPUBKMFI-UHFFFAOYSA-N
XLogP5.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411
2,6-dichloro-4-(isoquinolin-6-ylmethylamino)phenol
CID 107679519
2,4,5-trifluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038325
N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
2-bromo-N-(isoquinolin-6-ylmethyl)-4-methylaniline
CID 107037459
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
CID 107037597
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
N-(isoquinolin-6-ylmethyl)-2-methoxypyridin-3-amine
CID 107037935
1-N-(isoquinolin-6-ylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 107037855
2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
CID 63419363
5-N-(isoquinolin-6-ylmethyl)-2-N,2-N-dimethylpyridine-2,5-diamine
CID 107037893

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline (CID 107037484) is 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline is Clc1cc(Cl)c(NCc2ccc3cnccc3c2)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline?
The InChIKey is AVSHZERPUBKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2/c17-13-6-15(19)16(7-14(13)18)21-8-10-1-2-12-9-20-4-3-11(12)5-10/h1-7,9,21H,8H2.
What are the key properties of 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline?
2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline has a molecular weight of 337.64 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(isoquinolin-6-ylmethyl)aniline is sourced from PubChem (CID 107037484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).