N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine

C18H23N3 — CID 106776537

IUPACN-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine
SMILESC#CCN(C)c1ncc(CNCC(C)C)c2ccccc12
InChIInChI=1S/C18H23N3/c1-5-10-21(4)18-17-9-7-6-8-16(17)15(13-20-18)12-19-11-14(2)3/h1,6-9,13-14,19H,10-12H2,2-4H3
InChIKeyCJTZAOTVXBLGLY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.05
Rot. Bonds6

About N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine

N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine (PubChem CID 106776537) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine.

Molecular Properties

Compound NameN-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine
PubChem CID106776537
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine
SMILESC#CCN(C)c1ncc(CNCC(C)C)c2ccccc12
InChIInChI=1S/C18H23N3/c1-5-10-21(4)18-17-9-7-6-8-16(17)15(13-20-18)12-19-11-14(2)3/h1,6-9,13-14,19H,10-12H2,2-4H3
InChIKeyCJTZAOTVXBLGLY-UHFFFAOYSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(cyclopropylamino)methyl]-N-methyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776535
4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776565
N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 106776918
N-methyl-2-[(2-methylpropylamino)methyl]-N-(pyridin-2-ylmethyl)aniline
CID 63060222
4-(aminomethyl)-N-methyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106775173
N,N-dimethyl-2-[(2-methylpropylamino)methyl]aniline
CID 63058925
1-[methyl-[3-[(2-methylpropylamino)methyl]-2-pyridinyl]amino]propan-2-ol
CID 114056940
N,N-dimethyl-3-[(2-methylpropylamino)methyl]isoquinolin-1-amine
CID 62279284
N-butyl-4-[(cyclopropylamino)methyl]-N-methylisoquinolin-1-amine
CID 106774817
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[(2-but-3-ynoxy-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 112610235
N-butan-2-yl-N-methyl-3-[(2-methylpropylamino)methyl]pyridin-2-amine
CID 62281070

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine?
The IUPAC name of N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine (CID 106776537) is N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine.
What is the SMILES notation for N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine?
The canonical SMILES for N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine is C#CCN(C)c1ncc(CNCC(C)C)c2ccccc12.
What is the InChIKey of N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine?
The InChIKey is CJTZAOTVXBLGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-5-10-21(4)18-17-9-7-6-8-16(17)15(13-20-18)12-19-11-14(2)3/h1,6-9,13-14,19H,10-12H2,2-4H3.
What are the key properties of N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine?
N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine is sourced from PubChem (CID 106776537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).