(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

C18H20BrNO — CID 81378066

IUPAC(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H20BrNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1
InChIKeyLLWXKDCMINUBAD-FVRDMJKUSA-N
MW346.27 g/mol
LogP4.41
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine

(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (PubChem CID 81378066) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
PubChem CID81378066
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine
SMILESC[C@H](NCC1OCCc2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H20BrNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1
InChIKeyLLWXKDCMINUBAD-FVRDMJKUSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine (CID 81378066) is (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is C[C@H](NCC1OCCc2ccccc21)c1ccccc1Br.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
The InChIKey is LLWXKDCMINUBAD-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13(15-7-4-5-9-17(15)19)20-12-18-16-8-3-2-6-14(16)10-11-21-18/h2-9,13,18,20H,10-12H2,1H3/t13-,18?/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine?
(1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine has a molecular weight of 346.27 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)ethanamine is sourced from PubChem (CID 81378066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).