N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine

C18H29NO — CID 64665007

IUPACN-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine
SMILESCC(CCC1OCCc2ccccc21)CNC(C)(C)C
InChIInChI=1S/C18H29NO/c1-14(13-19-18(2,3)4)9-10-17-16-8-6-5-7-15(16)11-12-20-17/h5-8,14,17,19H,9-13H2,1-4H3
InChIKeyUMZKTVVGBNCYIT-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.10
Rot. Bonds5

About N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine

N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine (PubChem CID 64665007) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine
PubChem CID64665007
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine
SMILESCC(CCC1OCCc2ccccc21)CNC(C)(C)C
InChIInChI=1S/C18H29NO/c1-14(13-19-18(2,3)4)9-10-17-16-8-6-5-7-15(16)11-12-20-17/h5-8,14,17,19H,9-13H2,1-4H3
InChIKeyUMZKTVVGBNCYIT-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
CID 64664343
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
6-(3,4-dihydro-1H-isochromen-1-yl)-2-methylhexan-3-ol
CID 64514645
2-(3,4-dihydro-1H-isochromen-1-yl)ethylhydrazine
CID 114984667
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpentan-3-amine
CID 65039540
1-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-3-(methylamino)propan-2-ol
CID 66040537
(1S)-1-(2-chlorophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81374878
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
CID 81378066
1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)-4-methylpentan-2-ol
CID 107152683

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine (CID 64665007) is N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine is CC(CCC1OCCc2ccccc21)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine?
The InChIKey is UMZKTVVGBNCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(13-19-18(2,3)4)9-10-17-16-8-6-5-7-15(16)11-12-20-17/h5-8,14,17,19H,9-13H2,1-4H3.
What are the key properties of N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine?
N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3,4-dihydro-1H-isochromen-1-yl)-2-methylbutan-1-amine is sourced from PubChem (CID 64665007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).