5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol

C13H19NO — CID 178197812

IUPAC5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol
SMILESCc1ccc([C@H]2[C@H](CN)C2(C)C)cc1O
InChIInChI=1S/C13H19NO/c1-8-4-5-9(6-11(8)15)12-10(7-14)13(12,2)3/h4-6,10,12,15H,7,14H2,1-3H3/t10-,12-/m0/s1
InChIKeyVVVLXGKGJZGTDL-JQWIXIFHSA-N
MW205.30 g/mol
LogP2.40
Rot. Bonds2

About 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol

5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol (PubChem CID 178197812) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol.

Molecular Properties

Compound Name5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol
PubChem CID178197812
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol
SMILESCc1ccc([C@H]2[C@H](CN)C2(C)C)cc1O
InChIInChI=1S/C13H19NO/c1-8-4-5-9(6-11(8)15)12-10(7-14)13(12,2)3/h4-6,10,12,15H,7,14H2,1-3H3/t10-,12-/m0/s1
InChIKeyVVVLXGKGJZGTDL-JQWIXIFHSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tapentadol
CID 9838022
m-Tyramine
CID 11492
6-tert-Butyl-m-cresol
CID 6937
Xanthorrhizol
CID 93135
2,5-Diisopropylphenol
CID 93189
o-Tyramine
CID 74865
2,5-Di-tert-butylphenol
CID 79983
MK-4815
CID 10354063
2-Methyl-5-(6-methylhept-5-en-2-yl)phenol
CID 520468
OG-L002
CID 56639570
N-Demethyltapentadol
CID 71159880
5-tert-Butyl-o-cresol
CID 79845

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol?
The IUPAC name of 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol (CID 178197812) is 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol.
What is the SMILES notation for 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol?
The canonical SMILES for 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol is Cc1ccc([C@H]2[C@H](CN)C2(C)C)cc1O.
What is the InChIKey of 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol?
The InChIKey is VVVLXGKGJZGTDL-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H19NO/c1-8-4-5-9(6-11(8)15)12-10(7-14)13(12,2)3/h4-6,10,12,15H,7,14H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol?
5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol has a molecular weight of 205.30 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-2-methylphenol is sourced from PubChem (CID 178197812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).