(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C19H27NO2 — CID 97336155

IUPAC(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1ccccc1C1(CN[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-18(2)16(13-8-11-22-17(13)18)20-12-19(9-10-19)14-6-4-5-7-15(14)21-3/h4-7,13,16-17,20H,8-12H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyKKTTWWYPHKCWET-XYPHTWIQSA-N
MW301.43 g/mol
LogP3.13
Rot. Bonds5

About (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 97336155) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID97336155
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1ccccc1C1(CN[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)CC1
InChIInChI=1S/C19H27NO2/c1-18(2)16(13-8-11-22-17(13)18)20-12-19(9-10-19)14-6-4-5-7-15(14)21-3/h4-7,13,16-17,20H,8-12H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyKKTTWWYPHKCWET-XYPHTWIQSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870455
N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 75372997
N-[[1-(2-methoxyphenyl)-3,3-dimethylcyclobutyl]methyl]cyclopropanamine
CID 64997645
7,7-dimethyl-N-[(1-methylcyclopentyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865667
7,7-dimethyl-N-[(1-methylcyclobutyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 115906414
N-[[1-(dimethylamino)cyclobutyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 105415734
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
N-(2-methoxy-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872051
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863124
(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 129328478
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 97336155) is (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is COc1ccccc1C1(CN[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)CC1.
What is the InChIKey of (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is KKTTWWYPHKCWET-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H27NO2/c1-18(2)16(13-8-11-22-17(13)18)20-12-19(9-10-19)14-6-4-5-7-15(14)21-3/h4-7,13,16-17,20H,8-12H2,1-3H3/t13-,16-,17+/m1/s1.
What are the key properties of (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 301.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 97336155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).