N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine

C21H28N2 — CID 165160878

IUPACN-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine
SMILESC[C@H](CC(C)(C)C)NC1c2ccc3ccccc3c2C=CN1C
InChIInChI=1S/C21H28N2/c1-15(14-21(2,3)4)22-20-19-11-10-16-8-6-7-9-17(16)18(19)12-13-23(20)5/h6-13,15,20,22H,14H2,1-5H3/t15-,20?/m1/s1
InChIKeyVIYWTDPUNQZPMN-IWPPFLRJSA-N
MW308.47 g/mol
LogP5.17
Rot. Bonds3

About N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine

N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine (PubChem CID 165160878) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine.

Molecular Properties

Compound NameN-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine
PubChem CID165160878
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC NameN-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine
SMILESC[C@H](CC(C)(C)C)NC1c2ccc3ccccc3c2C=CN1C
InChIInChI=1S/C21H28N2/c1-15(14-21(2,3)4)22-20-19-11-10-16-8-6-7-9-17(16)18(19)12-13-23(20)5/h6-13,15,20,22H,14H2,1-5H3/t15-,20?/m1/s1
InChIKeyVIYWTDPUNQZPMN-IWPPFLRJSA-N
XLogP5.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine?
The IUPAC name of N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine (CID 165160878) is N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine.
What is the SMILES notation for N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine?
The canonical SMILES for N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine is C[C@H](CC(C)(C)C)NC1c2ccc3ccccc3c2C=CN1C.
What is the InChIKey of N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine?
The InChIKey is VIYWTDPUNQZPMN-IWPPFLRJSA-N. The full InChI is InChI=1S/C21H28N2/c1-15(14-21(2,3)4)22-20-19-11-10-16-8-6-7-9-17(16)18(19)12-13-23(20)5/h6-13,15,20,22H,14H2,1-5H3/t15-,20?/m1/s1.
What are the key properties of N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine?
N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine has a molecular weight of 308.47 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4,4-dimethylpentan-2-yl]-3-methyl-4H-benzo[f]isoquinolin-4-amine is sourced from PubChem (CID 165160878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).