N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C18H27NO3 — CID 75372997

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1ccc(CCNC2C3CCOC3C2(C)C)cc1OC
InChIInChI=1S/C18H27NO3/c1-18(2)16(13-8-10-22-17(13)18)19-9-7-12-5-6-14(20-3)15(11-12)21-4/h5-6,11,13,16-17,19H,7-10H2,1-4H3
InChIKeyLHLDRDWZNZTXQN-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.65
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 75372997) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID75372997
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCOc1ccc(CCNC2C3CCOC3C2(C)C)cc1OC
InChIInChI=1S/C18H27NO3/c1-18(2)16(13-8-10-22-17(13)18)19-9-7-12-5-6-14(20-3)15(11-12)21-4/h5-6,11,13,16-17,19H,7-10H2,1-4H3
InChIKeyLHLDRDWZNZTXQN-UHFFFAOYSA-N
XLogP2.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144
N-[2-(3,4-dimethoxyphenyl)ethyl]oxepan-4-amine
CID 65076929
3-(3,4-dimethoxyphenyl)-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-1,2,4-oxadiazol-5-amine
CID 99774508
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,6R,7R,7aS)-6-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dihydroxy-7-(hydroxymethyl)-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95240224
N-[(4-chlorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864266
cis-(1S,3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclopentan-1-amine
CID 30979844
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
CID 71874160
(1S,5R,6R)-N-[2-(1H-indol-3-yl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043722

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 75372997) is N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is COc1ccc(CCNC2C3CCOC3C2(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is LHLDRDWZNZTXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2)16(13-8-10-22-17(13)18)19-9-7-12-5-6-14(20-3)15(11-12)21-4/h5-6,11,13,16-17,19H,7-10H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 305.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 75372997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).