(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol

C18H23NO2 — CID 22800524

IUPAC(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC(C)N[C@H]1c2ccc3ccccc3c2OC(C)(C)[C@@H]1O
InChIInChI=1S/C18H23NO2/c1-11(2)19-15-14-10-9-12-7-5-6-8-13(12)16(14)21-18(3,4)17(15)20/h5-11,15,17,19-20H,1-4H3/t15-,17+/m0/s1
InChIKeyDJZJGSPGNFIRDI-DOTOQJQBSA-N
MW285.39 g/mol
LogP3.41
Rot. Bonds2

About (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol

(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol (PubChem CID 22800524) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol
PubChem CID22800524
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol
SMILESCC(C)N[C@H]1c2ccc3ccccc3c2OC(C)(C)[C@@H]1O
InChIInChI=1S/C18H23NO2/c1-11(2)19-15-14-10-9-12-7-5-6-8-13(12)16(14)21-18(3,4)17(15)20/h5-11,15,17,19-20H,1-4H3/t15-,17+/m0/s1
InChIKeyDJZJGSPGNFIRDI-DOTOQJQBSA-N
XLogP3.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol?
The IUPAC name of (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol (CID 22800524) is (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol.
What is the SMILES notation for (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol?
The canonical SMILES for (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol is CC(C)N[C@H]1c2ccc3ccccc3c2OC(C)(C)[C@@H]1O.
What is the InChIKey of (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol?
The InChIKey is DJZJGSPGNFIRDI-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H23NO2/c1-11(2)19-15-14-10-9-12-7-5-6-8-13(12)16(14)21-18(3,4)17(15)20/h5-11,15,17,19-20H,1-4H3/t15-,17+/m0/s1.
What are the key properties of (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol?
(3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol has a molecular weight of 285.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2-dimethyl-4-(propan-2-ylamino)-3,4-dihydrobenzo[h]chromen-3-ol is sourced from PubChem (CID 22800524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).