N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine

C16H21F2N3 — CID 106776918

IUPACN-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCC(C)NCc1cnc(N(C)CC(F)F)c2ccccc12
InChIInChI=1S/C16H21F2N3/c1-11(2)19-8-12-9-20-16(21(3)10-15(17)18)14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,8,10H2,1-3H3
InChIKeyVXTSOCNVVKXSMQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.43
Rot. Bonds6

About N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine

N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (PubChem CID 106776918) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
PubChem CID106776918
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC NameN-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
SMILESCC(C)NCc1cnc(N(C)CC(F)F)c2ccccc12
InChIInChI=1S/C16H21F2N3/c1-11(2)19-8-12-9-20-16(21(3)10-15(17)18)14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,8,10H2,1-3H3
InChIKeyVXTSOCNVVKXSMQ-UHFFFAOYSA-N
XLogP3.43
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-methyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106775173
N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine
CID 106776537
N-[[1-(2-methylimidazol-1-yl)isoquinolin-4-yl]methyl]propan-2-amine
CID 106777129
4-[(tert-butylamino)methyl]-N,N-dimethylisoquinolin-1-amine
CID 106774928
N-(2-methoxypropyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106777073
N-[[1-(2-methylbutan-2-yloxy)isoquinolin-4-yl]methyl]propan-2-amine
CID 106777327
N-(2-methoxyethyl)-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106776846
4-(chloromethyl)-N-(cyclobutylmethyl)-N-methylisoquinolin-1-amine
CID 106769158
N-methyl-3-[(propan-2-ylamino)methyl]-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 62283788
N-butyl-4-[(cyclopropylamino)methyl]-N-methylisoquinolin-1-amine
CID 106774817
4-[(cyclopropylamino)methyl]-N-methyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776535
N-ethyl-4-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 106775114

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The IUPAC name of N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine (CID 106776918) is N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is CC(C)NCc1cnc(N(C)CC(F)F)c2ccccc12.
What is the InChIKey of N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
The InChIKey is VXTSOCNVVKXSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-11(2)19-8-12-9-20-16(21(3)10-15(17)18)14-7-5-4-6-13(12)14/h4-7,9,11,15,19H,8,10H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine?
N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine is sourced from PubChem (CID 106776918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).