5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine

C16H24N4 — CID 102713208

IUPAC5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)CCN(C)C)ccc(N)c2cn1
InChIInChI=1S/C16H24N4/c1-11(7-8-20(3)4)19-16-6-5-15(17)14-10-18-12(2)9-13(14)16/h5-6,9-11,19H,7-8,17H2,1-4H3
InChIKeyFXYRNYJZFSOLHP-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.88
Rot. Bonds5

About 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine

5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine (PubChem CID 102713208) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine
PubChem CID102713208
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NC(C)CCN(C)C)ccc(N)c2cn1
InChIInChI=1S/C16H24N4/c1-11(7-8-20(3)4)19-16-6-5-15(17)14-10-18-12(2)9-13(14)16/h5-6,9-11,19H,7-8,17H2,1-4H3
InChIKeyFXYRNYJZFSOLHP-UHFFFAOYSA-N
XLogP2.88
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
5-N,3-dimethyl-5-N-(3-methylbutyl)isoquinoline-5,8-diamine
CID 102713155
3-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]isoquinoline-5,8-diamine
CID 102713195
3-methyl-5-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]isoquinoline-5,8-diamine
CID 102713439
2-N-[4-(dimethylamino)butan-2-yl]-5-methylpyridine-2,4-diamine
CID 83265237
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
CID 102713629
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-N-cyclopropylpropanamide
CID 102713604
2-[(8-amino-3-methylisoquinolin-5-yl)-methylamino]ethanol
CID 102713026
6-N-[4-(dimethylamino)butan-2-yl]isoquinoline-5,6-diamine
CID 106947839
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
3-amino-4-[4-(dimethylamino)butan-2-ylamino]-N,N-dimethylbenzamide
CID 82992217
5-N-(2-ethylphenyl)-3-methylisoquinoline-5,8-diamine
CID 102713003

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine (CID 102713208) is 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine is Cc1cc2c(NC(C)CCN(C)C)ccc(N)c2cn1.
What is the InChIKey of 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine?
The InChIKey is FXYRNYJZFSOLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-11(7-8-20(3)4)19-16-6-5-15(17)14-10-18-12(2)9-13(14)16/h5-6,9-11,19H,7-8,17H2,1-4H3.
What are the key properties of 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine?
5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine has a molecular weight of 272.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(dimethylamino)butan-2-yl]-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).