(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol

C17H19NO2 — CID 134962295

IUPAC(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccccc2[C@@H](Nc2ccccc2)[C@@H]1O
InChIInChI=1S/C17H19NO2/c1-17(2)16(19)15(18-12-8-4-3-5-9-12)13-10-6-7-11-14(13)20-17/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyBNOGEMKBBUGSPG-CVEARBPZSA-N
MW269.34 g/mol
LogP3.37
Rot. Bonds2

About (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 134962295) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID134962295
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2ccccc2[C@@H](Nc2ccccc2)[C@@H]1O
InChIInChI=1S/C17H19NO2/c1-17(2)16(19)15(18-12-8-4-3-5-9-12)13-10-6-7-11-14(13)20-17/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyBNOGEMKBBUGSPG-CVEARBPZSA-N
XLogP3.37
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 10183529
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078
(3S,4R)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134968733
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620580
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
N-(4-fluorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700737
(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 177434477
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
N-(3-iodophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700841
N-(2-bromoprop-2-enyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701421
2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
CID 82187158
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 134962295) is (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol is CC1(C)Oc2ccccc2[C@@H](Nc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is BNOGEMKBBUGSPG-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2)16(19)15(18-12-8-4-3-5-9-12)13-10-6-7-11-14(13)20-17/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 269.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 134962295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).