2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine

C13H21N3 — CID 129362478

IUPAC2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESCC[C@@H](C)N1CCc2ccc(N)c(N)c2C1
InChIInChI=1S/C13H21N3/c1-3-9(2)16-7-6-10-4-5-12(14)13(15)11(10)8-16/h4-5,9H,3,6-8,14-15H2,1-2H3/t9-/m1/s1
InChIKeyKKVQFAPTILLXEU-SECBINFHSA-N
MW219.33 g/mol
LogP2.01
Rot. Bonds2

About 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine

2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (PubChem CID 129362478) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.

Molecular Properties

Compound Name2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
PubChem CID129362478
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine
SMILESCC[C@@H](C)N1CCc2ccc(N)c(N)c2C1
InChIInChI=1S/C13H21N3/c1-3-9(2)16-7-6-10-4-5-12(14)13(15)11(10)8-16/h4-5,9H,3,6-8,14-15H2,1-2H3/t9-/m1/s1
InChIKeyKKVQFAPTILLXEU-SECBINFHSA-N
XLogP2.01
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The IUPAC name of 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine (CID 129362478) is 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine.
What is the SMILES notation for 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The canonical SMILES for 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is CC[C@@H](C)N1CCc2ccc(N)c(N)c2C1.
What is the InChIKey of 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
The InChIKey is KKVQFAPTILLXEU-SECBINFHSA-N. The full InChI is InChI=1S/C13H21N3/c1-3-9(2)16-7-6-10-4-5-12(14)13(15)11(10)8-16/h4-5,9H,3,6-8,14-15H2,1-2H3/t9-/m1/s1.
What are the key properties of 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine?
2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine has a molecular weight of 219.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-butan-2-yl]-3,4-dihydro-1H-isoquinoline-7,8-diamine is sourced from PubChem (CID 129362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).