(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine

C13H19NO2 — CID 131309092

IUPAC(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)COc1ccc2c(c1)COC[C@H]2N
InChIInChI=1S/C13H19NO2/c1-9(2)6-16-11-3-4-12-10(5-11)7-15-8-13(12)14/h3-5,9,13H,6-8,14H2,1-2H3/t13-/m1/s1
InChIKeyCRHRYRVNEMSTED-CYBMUJFWSA-N
MW221.30 g/mol
LogP2.25
Rot. Bonds3

About (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine

(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 131309092) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID131309092
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)COc1ccc2c(c1)COC[C@H]2N
InChIInChI=1S/C13H19NO2/c1-9(2)6-16-11-3-4-12-10(5-11)7-15-8-13(12)14/h3-5,9,13H,6-8,14H2,1-2H3/t13-/m1/s1
InChIKeyCRHRYRVNEMSTED-CYBMUJFWSA-N
XLogP2.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-7-ethoxy-3,4-dihydro-1H-isochromen-4-amine
CID 131221796
(1S)-5-(2,4-dimethylpentoxy)-2,3-dihydro-1H-inden-1-amine
CID 114200067
8-methoxy-1,3,4,5-tetrahydro-2-benzoxepin-5-amine
CID 170899412
methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
CID 131610471
N-methyl-5-(2-methylpropoxy)-2,3-dihydro-1H-inden-1-amine
CID 107683424
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
(4R)-4-amino-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 131098619
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde
CID 58990656
5-[(2,6-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682901
4,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 14530781
6-(2-propan-2-ylsulfonylethoxy)-2,3-dihydro-1-benzofuran-3-amine
CID 106722241

Frequently Asked Questions

What is the IUPAC name of (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine (CID 131309092) is (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine is CC(C)COc1ccc2c(c1)COC[C@H]2N.
What is the InChIKey of (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is CRHRYRVNEMSTED-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)6-16-11-3-4-12-10(5-11)7-15-8-13(12)14/h3-5,9,13H,6-8,14H2,1-2H3/t13-/m1/s1.
What are the key properties of (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine?
(4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 221.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-(2-methylpropoxy)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 131309092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).