(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine

C14H23NO2 — CID 134408257

IUPAC(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H](C)C1=CC=CCC1
InChIInChI=1S/C14H23NO2/c1-11(12-6-4-3-5-7-12)15-13-8-9-17-10-14(13)16-2/h3-4,6,11,13-15H,5,7-10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyAMVPNBHXRGODLO-FPMFFAJLSA-N
MW237.34 g/mol
LogP2.04
Rot. Bonds4

About (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine

(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine (PubChem CID 134408257) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine
PubChem CID134408257
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H](C)C1=CC=CCC1
InChIInChI=1S/C14H23NO2/c1-11(12-6-4-3-5-7-12)15-13-8-9-17-10-14(13)16-2/h3-4,6,11,13-15H,5,7-10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyAMVPNBHXRGODLO-FPMFFAJLSA-N
XLogP2.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine?
The IUPAC name of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine (CID 134408257) is (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine.
What is the SMILES notation for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine?
The canonical SMILES for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine is CO[C@@H]1COCC[C@@H]1N[C@@H](C)C1=CC=CCC1.
What is the InChIKey of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine?
The InChIKey is AMVPNBHXRGODLO-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11(12-6-4-3-5-7-12)15-13-8-9-17-10-14(13)16-2/h3-4,6,11,13-15H,5,7-10H2,1-2H3/t11-,13-,14+/m0/s1.
What are the key properties of (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine?
(3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine has a molecular weight of 237.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(1S)-1-cyclohexa-1,3-dien-1-ylethyl]-3-methoxyoxan-4-amine is sourced from PubChem (CID 134408257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).