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

C18H22N2 — CID 28721045

IUPAC2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
SMILESNc1ccccc1CCCN1CCc2ccccc2C1
InChIInChI=1S/C18H22N2/c19-18-10-4-3-7-16(18)9-5-12-20-13-11-15-6-1-2-8-17(15)14-20/h1-4,6-8,10H,5,9,11-14,19H2
InChIKeyBGDKUIPIYFBXMH-UHFFFAOYSA-N
MW266.39 g/mol
LogP3.26
Rot. Bonds4

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline (PubChem CID 28721045) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
PubChem CID28721045
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
SMILESNc1ccccc1CCCN1CCc2ccccc2C1
InChIInChI=1S/C18H22N2/c19-18-10-4-3-7-16(18)9-5-12-20-13-11-15-6-1-2-8-17(15)14-20/h1-4,6-8,10H,5,9,11-14,19H2
InChIKeyBGDKUIPIYFBXMH-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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-(3-piperidin-1-ylpropyl)aniline
CID 28721004
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
2-(3-piperazin-1-ylpropyl)aniline
CID 82161391
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-[3-(4,4-diethylpiperidin-1-yl)propyl]aniline
CID 107274472
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]aniline;dihydrochloride
CID 22990952
2-(3-isocyanopropyl)-3,4-dihydro-1H-isoquinoline
CID 3340858
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline (CID 28721045) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline.
What is the SMILES notation for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline is Nc1ccccc1CCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
The InChIKey is BGDKUIPIYFBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c19-18-10-4-3-7-16(18)9-5-12-20-13-11-15-6-1-2-8-17(15)14-20/h1-4,6-8,10H,5,9,11-14,19H2.
What are the key properties of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline?
2-[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 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline is sourced from PubChem (CID 28721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).