(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine

C15H15N3 — CID 124562171

IUPAC(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine
SMILESNC1=NC[C@@H](c2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C15H15N3/c16-11-7-5-10(6-8-11)14-9-18-15(17)13-4-2-1-3-12(13)14/h1-8,14H,9,16H2,(H2,17,18)/t14-/m0/s1
InChIKeyUPWQEZZIGKLFKK-AWEZNQCLSA-N
MW237.31 g/mol
LogP2.12
Rot. Bonds1

About (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine

(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine (PubChem CID 124562171) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine.

Molecular Properties

Compound Name(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine
PubChem CID124562171
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine
SMILESNC1=NC[C@@H](c2ccc(N)cc2)c2ccccc21
InChIInChI=1S/C15H15N3/c16-11-7-5-10(6-8-11)14-9-18-15(17)13-4-2-1-3-12(13)14/h1-8,14H,9,16H2,(H2,17,18)/t14-/m0/s1
InChIKeyUPWQEZZIGKLFKK-AWEZNQCLSA-N
XLogP2.12
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylimino-2,3-dihydro-1H-naphthalen-1-yl)aniline
CID 90705262
4-(2-cyclopentylphenyl)aniline
CID 174376449
4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline
CID 10061366
4-(1,3-dihydro-2-benzofuran-1-yl)aniline
CID 70600489
aniline;cyclobutane
CID 174919664
4-(3,4-dihydro-1H-isochromen-1-yl)aniline
CID 12943544
2-[2-(2-aminophenyl)phenyl]aniline;4-[4-(4-aminophenyl)phenyl]aniline
CID 161385819
3-phenyl-2,3-dihydroinden-1-imine
CID 89129841
4-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)aniline
CID 89120771
3-(4-aminophenyl)-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 89233024
3-(4-aminophenyl)-1,3-dihydroindol-2-one
CID 118364316
4-phenyl-3,4-dihydroisothiochromene-1-thione
CID 101474013

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine?
The IUPAC name of (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine (CID 124562171) is (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine.
What is the SMILES notation for (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine?
The canonical SMILES for (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine is NC1=NC[C@@H](c2ccc(N)cc2)c2ccccc21.
What is the InChIKey of (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine?
The InChIKey is UPWQEZZIGKLFKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15N3/c16-11-7-5-10(6-8-11)14-9-18-15(17)13-4-2-1-3-12(13)14/h1-8,14H,9,16H2,(H2,17,18)/t14-/m0/s1.
What are the key properties of (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine?
(4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine has a molecular weight of 237.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-aminophenyl)-3,4-dihydroisoquinolin-1-amine is sourced from PubChem (CID 124562171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).