3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride

C16H18ClNO2 — CID 66714565

IUPAC3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride
SMILESCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1C[C@H]1N.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-19-16-8-11(10-3-2-4-12(18)7-10)5-6-13(16)14-9-15(14)17;/h2-8,14-15,18H,9,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyNMTFRSVJVHMVEI-LDXVYITESA-N
MW291.78 g/mol
LogP3.30
Rot. Bonds3

About 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride

3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride (PubChem CID 66714565) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride
PubChem CID66714565
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride
SMILESCOc1cc(-c2cccc(O)c2)ccc1[C@@H]1C[C@H]1N.Cl
InChIInChI=1S/C16H17NO2.ClH/c1-19-16-8-11(10-3-2-4-12(18)7-10)5-6-13(16)14-9-15(14)17;/h2-8,14-15,18H,9,17H2,1H3;1H/t14-,15+;/m0./s1
InChIKeyNMTFRSVJVHMVEI-LDXVYITESA-N
XLogP3.30
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride?
The IUPAC name of 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride (CID 66714565) is 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride.
What is the SMILES notation for 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride?
The canonical SMILES for 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride is COc1cc(-c2cccc(O)c2)ccc1[C@@H]1C[C@H]1N.Cl.
What is the InChIKey of 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride?
The InChIKey is NMTFRSVJVHMVEI-LDXVYITESA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c1-19-16-8-11(10-3-2-4-12(18)7-10)5-6-13(16)14-9-15(14)17;/h2-8,14-15,18H,9,17H2,1H3;1H/t14-,15+;/m0./s1.
What are the key properties of 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride?
3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,2R)-2-aminocyclopropyl]-3-methoxyphenyl]phenol;hydrochloride is sourced from PubChem (CID 66714565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).