(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride

C24H26ClNO2 — CID 18739701

IUPAC(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
SMILESCOc1cccc2c1C[C@H](N(Cc1ccccc1)Cc1ccccc1)CO2.Cl
InChIInChI=1S/C24H25NO2.ClH/c1-26-23-13-8-14-24-22(23)15-21(18-27-24)25(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;/h2-14,21H,15-18H2,1H3;1H/t21-;/m0./s1
InChIKeyFXZFFWKDEJQJEJ-BOXHHOBZSA-N
MW395.93 g/mol
LogP5.12
Rot. Bonds6

About (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride

(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride (PubChem CID 18739701) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
PubChem CID18739701
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
SMILESCOc1cccc2c1C[C@H](N(Cc1ccccc1)Cc1ccccc1)CO2.Cl
InChIInChI=1S/C24H25NO2.ClH/c1-26-23-13-8-14-24-22(23)15-21(18-27-24)25(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;/h2-14,21H,15-18H2,1H3;1H/t21-;/m0./s1
InChIKeyFXZFFWKDEJQJEJ-BOXHHOBZSA-N
XLogP5.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride?
The IUPAC name of (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride (CID 18739701) is (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride.
What is the SMILES notation for (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride?
The canonical SMILES for (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride is COc1cccc2c1C[C@H](N(Cc1ccccc1)Cc1ccccc1)CO2.Cl.
What is the InChIKey of (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride?
The InChIKey is FXZFFWKDEJQJEJ-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H25NO2.ClH/c1-26-23-13-8-14-24-22(23)15-21(18-27-24)25(16-19-9-4-2-5-10-19)17-20-11-6-3-7-12-20;/h2-14,21H,15-18H2,1H3;1H/t21-;/m0./s1.
What are the key properties of (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride?
(3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride is sourced from PubChem (CID 18739701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).