N-tert-butylisoquinolin-1-amine;hydrate

C13H18N2O — CID 51057763

IUPACN-tert-butylisoquinolin-1-amine;hydrate
SMILESCC(C)(C)Nc1nccc2ccccc12.O
InChIInChI=1S/C13H16N2.H2O/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;/h4-9H,1-3H3,(H,14,15);1H2
InChIKeyNUFTYYMHBAYFLR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.62
Rot. Bonds1

About N-tert-butylisoquinolin-1-amine;hydrate

N-tert-butylisoquinolin-1-amine;hydrate (PubChem CID 51057763) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is N-tert-butylisoquinolin-1-amine;hydrate.

Molecular Properties

Compound NameN-tert-butylisoquinolin-1-amine;hydrate
PubChem CID51057763
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC NameN-tert-butylisoquinolin-1-amine;hydrate
SMILESCC(C)(C)Nc1nccc2ccccc12.O
InChIInChI=1S/C13H16N2.H2O/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;/h4-9H,1-3H3,(H,14,15);1H2
InChIKeyNUFTYYMHBAYFLR-UHFFFAOYSA-N
XLogP2.62
TPSA56.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(isoquinolin-1-ylamino)-2-phenylpropan-1-ol
CID 105058581
3-N-isoquinolin-1-yl-3-methylpentane-1,3-diamine
CID 106166124
1-N-tert-butylisoquinoline-1,7-diamine
CID 82570059
ethane;isoquinolin-1-ylhydrazine
CID 142316933
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
N-phenylisoquinolin-1-amine;dihydrate
CID 51057780
N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
CID 51057783
1-(tert-butylamino)isoquinoline-6-carboxylic acid
CID 82571389
1-N-tert-butylisoquinoline-1,8-diamine
CID 82569878
N-(4-methylphenyl)isoquinolin-1-amine;dihydrate
CID 51057775
N-phenylisoquinolin-1-amine
CID 613037
1-(isoquinolin-1-ylamino)-4,4-dimethylpentan-2-ol
CID 107153199

Frequently Asked Questions

What is the IUPAC name of N-tert-butylisoquinolin-1-amine;hydrate?
The IUPAC name of N-tert-butylisoquinolin-1-amine;hydrate (CID 51057763) is N-tert-butylisoquinolin-1-amine;hydrate.
What is the SMILES notation for N-tert-butylisoquinolin-1-amine;hydrate?
The canonical SMILES for N-tert-butylisoquinolin-1-amine;hydrate is CC(C)(C)Nc1nccc2ccccc12.O.
What is the InChIKey of N-tert-butylisoquinolin-1-amine;hydrate?
The InChIKey is NUFTYYMHBAYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2.H2O/c1-13(2,3)15-12-11-7-5-4-6-10(11)8-9-14-12;/h4-9H,1-3H3,(H,14,15);1H2.
What are the key properties of N-tert-butylisoquinolin-1-amine;hydrate?
N-tert-butylisoquinolin-1-amine;hydrate has a molecular weight of 218.30 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylisoquinolin-1-amine;hydrate is sourced from PubChem (CID 51057763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).