4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride

C13H21ClN2 — CID 68962885

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
SMILESCl.NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H20N2.ClH/c14-8-3-4-9-15-10-7-12-5-1-2-6-13(12)11-15;/h1-2,5-6H,3-4,7-11,14H2;1H
InChIKeyRHPUKENRSQIIDC-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.21
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride

4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride (PubChem CID 68962885) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
PubChem CID68962885
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
SMILESCl.NCCCCN1CCc2ccccc2C1
InChIInChI=1S/C13H20N2.ClH/c14-8-3-4-9-15-10-7-12-5-1-2-6-13(12)11-15;/h1-2,5-6H,3-4,7-11,14H2;1H
InChIKeyRHPUKENRSQIIDC-UHFFFAOYSA-N
XLogP2.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
Debrisoquine
CID 2966
1-Benzylpiperazine
CID 75994
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214
3-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 568974
Benzyl(2-phenylethyl)amine hydrochloride
CID 201099
(3R)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462300
N-Benzyl-N-methylpiperidin-4-amine--hydrogen chloride (1/1)
CID 24746773
1,2,3,4-Tetrahydroisoquinoline-2-sulfonamide
CID 14787907
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride (CID 68962885) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride is Cl.NCCCCN1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride?
The InChIKey is RHPUKENRSQIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.ClH/c14-8-3-4-9-15-10-7-12-5-1-2-6-13(12)11-15;/h1-2,5-6H,3-4,7-11,14H2;1H.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride?
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride has a molecular weight of 240.78 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 68962885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).