6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol

C20H23NO2 — CID 72547485

IUPAC6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
SMILESC[C@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m0/s1
InChIKeyBKTBRJMYHRKCFT-AWEZNQCLSA-N
MW309.41 g/mol
LogP4.43
Rot. Bonds4

About 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol

6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol (PubChem CID 72547485) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol.

Molecular Properties

Compound Name6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
PubChem CID72547485
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol
SMILESC[C@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2
InChIInChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m0/s1
InChIKeyBKTBRJMYHRKCFT-AWEZNQCLSA-N
XLogP4.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Bis(2,4-dimethoxybenzyl)amine
CID 88696
(R)-2-(Benzylamino-methyl)-chroman-7-ol
CID 10378389
Ancistroealaine B
CID 10364043
N-({2,6-dimethoxy-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)-D-alanine
CID 117942007
N-[1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl]-N-methyl-3-phenylpropan-1-amine
CID 73346358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
CID 5391089
(1R,3R)-7-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 155550723
(2,4-Dimethoxybenzyl)(2-methylcyclohexyl)amine
CID 2852810
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-2,2,7-trimethylchromen-5-ol
CID 44522522
(1S,3S)-5-(4,5-dimethoxy-2-methylnaphthalen-1-yl)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
CID 72375967
2-[[2,6-Dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 117941533

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The IUPAC name of 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol (CID 72547485) is 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol.
What is the SMILES notation for 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The canonical SMILES for 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol is C[C@H](NCc1ccccc1)c1cc2c(cc1O)OC(C)(C)C=C2.
What is the InChIKey of 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
The InChIKey is BKTBRJMYHRKCFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO2/c1-14(21-13-15-7-5-4-6-8-15)17-11-16-9-10-20(2,3)23-19(16)12-18(17)22/h4-12,14,21-22H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol?
6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol has a molecular weight of 309.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(benzylamino)ethyl]-2,2-dimethylchromen-7-ol is sourced from PubChem (CID 72547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).