3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline

C18H22N2 — CID 28721177

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
SMILESNc1cccc(CCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H22N2/c19-18-9-3-5-15(13-18)6-4-11-20-12-10-16-7-1-2-8-17(16)14-20/h1-3,5,7-9,13H,4,6,10-12,14,19H2
InChIKeyBTRNGSPUULZAMF-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.26
Rot. Bonds4

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline (PubChem CID 28721177) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
PubChem CID28721177
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
SMILESNc1cccc(CCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H22N2/c19-18-9-3-5-15(13-18)6-4-11-20-12-10-16-7-1-2-8-17(16)14-20/h1-3,5,7-9,13H,4,6,10-12,14,19H2
InChIKeyBTRNGSPUULZAMF-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
3-[3-(2,3-dihydroindol-1-yl)propyl]aniline
CID 28721170
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721045
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
3-[3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]aniline
CID 115342191
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 28721152
2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 82581602
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline (CID 28721177) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline is Nc1cccc(CCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The InChIKey is BTRNGSPUULZAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c19-18-9-3-5-15(13-18)6-4-11-20-12-10-16-7-1-2-8-17(16)14-20/h1-3,5,7-9,13H,4,6,10-12,14,19H2.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline has a molecular weight of 266.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline is sourced from PubChem (CID 28721177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).