2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol

C12H16BrNO2 — CID 178197131

IUPAC2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H]2[C@H](N)C2(C)C)c1O
InChIInChI=1S/C12H16BrNO2/c1-12(2)9(11(12)14)7-4-6(13)5-8(16-3)10(7)15/h4-5,9,11,15H,14H2,1-3H3/t9-,11-/m0/s1
InChIKeyQQKHCHJVPAJDHQ-ONGXEEELSA-N
MW286.17 g/mol
LogP2.61
Rot. Bonds2

About 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol

2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol (PubChem CID 178197131) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol.

Molecular Properties

Compound Name2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol
PubChem CID178197131
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol
SMILESCOc1cc(Br)cc([C@H]2[C@H](N)C2(C)C)c1O
InChIInChI=1S/C12H16BrNO2/c1-12(2)9(11(12)14)7-4-6(13)5-8(16-3)10(7)15/h4-5,9,11,15H,14H2,1-3H3/t9-,11-/m0/s1
InChIKeyQQKHCHJVPAJDHQ-ONGXEEELSA-N
XLogP2.61
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol?
The IUPAC name of 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol (CID 178197131) is 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol.
What is the SMILES notation for 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol?
The canonical SMILES for 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol is COc1cc(Br)cc([C@H]2[C@H](N)C2(C)C)c1O.
What is the InChIKey of 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol?
The InChIKey is QQKHCHJVPAJDHQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2)9(11(12)14)7-4-6(13)5-8(16-3)10(7)15/h4-5,9,11,15H,14H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol?
2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol has a molecular weight of 286.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-amino-2,2-dimethylcyclopropyl]-4-bromo-6-methoxyphenol is sourced from PubChem (CID 178197131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).