N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide

C13H23Br2N3O2 — CID 51057783

IUPACN-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
SMILESBr.Br.CN(C)CCNc1nccc2ccccc12.O.O
InChIInChI=1S/C13H17N3.2BrH.2H2O/c1-16(2)10-9-15-13-12-6-4-3-5-11(12)7-8-14-13;;;;/h3-8H,9-10H2,1-2H3,(H,14,15);2*1H;2*1H2
InChIKeyVJIDXRVJWUOEOB-UHFFFAOYSA-N
MW413.15 g/mol
LogP1.71
Rot. Bonds4

About N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide

N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide (PubChem CID 51057783) has the molecular formula C13H23Br2N3O2 and a molecular weight of 413.15 g/mol. Its IUPAC name is N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
PubChem CID51057783
Molecular FormulaC13H23Br2N3O2
Molecular Weight413.15 g/mol
Exact Mass411.02
IUPAC NameN-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
SMILESBr.Br.CN(C)CCNc1nccc2ccccc12.O.O
InChIInChI=1S/C13H17N3.2BrH.2H2O/c1-16(2)10-9-15-13-12-6-4-3-5-11(12)7-8-14-13;;;;/h3-8H,9-10H2,1-2H3,(H,14,15);2*1H;2*1H2
InChIKeyVJIDXRVJWUOEOB-UHFFFAOYSA-N
XLogP1.71
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.15
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N',N'-dimethyl-N-(5-methylisoquinolin-1-yl)ethane-1,2-diamine
CID 143389811
N-tert-butylisoquinolin-1-amine;hydrate
CID 51057763
N-[2-(isoquinolin-1-ylamino)ethyl]-N'-naphthalen-1-ylethane-1,2-diamine
CID 67942505
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289
ethane;isoquinolin-1-ylhydrazine
CID 142316933
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
N-(1H-indazol-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 3068044
N-naphthalen-1-ylisoquinolin-1-amine
CID 3677376
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
N',N'-dimethyl-N-(3-methylquinoxalin-2-yl)ethane-1,2-diamine
CID 18549044
4-N-[2-[di(propan-2-yl)amino]ethyl]-2-N-isoquinolin-1-yl-5-methylpyrimidine-2,4-diamine
CID 117088919
3-[2-(isoquinolin-1-ylamino)ethylsulfanyl]propan-1-ol
CID 106307359

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide?
The IUPAC name of N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide (CID 51057783) is N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide.
What is the SMILES notation for N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide?
The canonical SMILES for N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide is Br.Br.CN(C)CCNc1nccc2ccccc12.O.O.
What is the InChIKey of N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide?
The InChIKey is VJIDXRVJWUOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.2BrH.2H2O/c1-16(2)10-9-15-13-12-6-4-3-5-11(12)7-8-14-13;;;;/h3-8H,9-10H2,1-2H3,(H,14,15);2*1H;2*1H2.
What are the key properties of N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide?
N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide has a molecular weight of 413.15 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide is sourced from PubChem (CID 51057783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).