(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid

C14H20N2O2 — CID 121375550

IUPAC(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid
SMILESCC(C)(C)N1CCc2ccc(NC(=O)O)cc2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-7-6-10-4-5-12(15-13(17)18)8-11(10)9-16/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDXVGRVAFPYFIIB-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.93
Rot. Bonds1

About (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid

(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid (PubChem CID 121375550) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid.

Molecular Properties

Compound Name(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid
PubChem CID121375550
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid
SMILESCC(C)(C)N1CCc2ccc(NC(=O)O)cc2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-7-6-10-4-5-12(15-13(17)18)8-11(10)9-16/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyDXVGRVAFPYFIIB-UHFFFAOYSA-N
XLogP2.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 142196715
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 110664308
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,2,2-trifluoroacetamide
CID 10565105
tert-butyl 2-(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)acetate
CID 140721674
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
3,3-dimethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16943007
1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54022788
2-tert-butyl-N-methyl-1,3-dihydroisoindol-5-amine
CID 117006207
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
CID 142644342
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid?
The IUPAC name of (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid (CID 121375550) is (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid.
What is the SMILES notation for (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid?
The canonical SMILES for (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid is CC(C)(C)N1CCc2ccc(NC(=O)O)cc2C1.
What is the InChIKey of (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid?
The InChIKey is DXVGRVAFPYFIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16-7-6-10-4-5-12(15-13(17)18)8-11(10)9-16/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid?
(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid has a molecular weight of 248.33 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid is sourced from PubChem (CID 121375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).