1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

C18H20BrNO2 — CID 58752426

IUPAC1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(Br)cc1C
InChIInChI=1S/C18H20BrNO2/c1-12-9-14(19)7-8-16(12)22-18-15-6-4-3-5-13(15)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyTYXYEEWLRDYLTG-ROUUACIJSA-N
MW362.27 g/mol
LogP4.00
Rot. Bonds4

About 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (PubChem CID 58752426) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
PubChem CID58752426
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine
SMILESCNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(Br)cc1C
InChIInChI=1S/C18H20BrNO2/c1-12-9-14(19)7-8-16(12)22-18-15-6-4-3-5-13(15)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1
InChIKeyTYXYEEWLRDYLTG-ROUUACIJSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine (CID 58752426) is 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(Br)cc1C.
What is the InChIKey of 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
The InChIKey is TYXYEEWLRDYLTG-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-12-9-14(19)7-8-16(12)22-18-15-6-4-3-5-13(15)11-21-17(18)10-20-2/h3-9,17-18,20H,10-11H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine has a molecular weight of 362.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(4-bromo-2-methylphenoxy)-3,4-dihydro-1H-isochromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 58752426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).