(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

C19H24FN3O2 — CID 59134334

IUPAC(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc(N)c(N)cc2[C@H](NCCc2ccccc2F)[C@H]1O
InChIInChI=1S/C19H24FN3O2/c1-19(2)18(24)17(12-9-14(21)15(22)10-16(12)25-19)23-8-7-11-5-3-4-6-13(11)20/h3-6,9-10,17-18,23-24H,7-8,21-22H2,1-2H3/t17-,18+/m0/s1
InChIKeyTTWFUIMTBVVGQY-ZWKOTPCHSA-N
MW345.42 g/mol
LogP2.40
Rot. Bonds4

About (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 59134334) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID59134334
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc(N)c(N)cc2[C@H](NCCc2ccccc2F)[C@H]1O
InChIInChI=1S/C19H24FN3O2/c1-19(2)18(24)17(12-9-14(21)15(22)10-16(12)25-19)23-8-7-11-5-3-4-6-13(11)20/h3-6,9-10,17-18,23-24H,7-8,21-22H2,1-2H3/t17-,18+/m0/s1
InChIKeyTTWFUIMTBVVGQY-ZWKOTPCHSA-N
XLogP2.40
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-[2-(2-fluorophenyl)ethylamino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 58632202
(3R,4S)-6,7-diamino-4-(2-cyclopentylethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 59134382
N-[2-(2-fluorophenyl)ethyl]-2,2,5,5-tetramethyloxolan-3-amine
CID 79917839
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
(3S,4S)-7-chloro-2,2,9-trimethyl-4-(2-phenylethylamino)-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 90831120
N-[2-(2-fluorophenyl)ethyl]-2,2-dimethylcyclohexan-1-amine
CID 79828913
1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
CID 70105324
(8R)-7,7-dimethyl-9-(pentylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 159014562
3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
CID 70104684
N-[(2,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701159
2-(3-aminophenyl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 106590796
4-amino-N-[2-(2-fluorophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 61093123

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 59134334) is (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is CC1(C)Oc2cc(N)c(N)cc2[C@H](NCCc2ccccc2F)[C@H]1O.
What is the InChIKey of (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is TTWFUIMTBVVGQY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-19(2)18(24)17(12-9-14(21)15(22)10-16(12)25-19)23-8-7-11-5-3-4-6-13(11)20/h3-6,9-10,17-18,23-24H,7-8,21-22H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 345.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6,7-diamino-4-[2-(2-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 59134334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).