(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol

C21H31NO — CID 90261562

IUPAC(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol
SMILESC/C=C/[C@H](C)C1=CC(N[C@@H](O)[C@@H]2CC=CC(C)=C2CC)CC=C1
InChIInChI=1S/C21H31NO/c1-5-9-15(3)17-11-8-12-18(14-17)22-21(23)20-13-7-10-16(4)19(20)6-2/h5,7-11,14-15,18,20-23H,6,12-13H2,1-4H3/b9-5+/t15-,18?,20+,21-/m0/s1
InChIKeyLAEUGYLJZWRIHU-KWUKUOJZSA-N
MW313.49 g/mol
LogP4.66
Rot. Bonds6

About (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol

(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol (PubChem CID 90261562) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol.

Molecular Properties

Compound Name(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol
PubChem CID90261562
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol
SMILESC/C=C/[C@H](C)C1=CC(N[C@@H](O)[C@@H]2CC=CC(C)=C2CC)CC=C1
InChIInChI=1S/C21H31NO/c1-5-9-15(3)17-11-8-12-18(14-17)22-21(23)20-13-7-10-16(4)19(20)6-2/h5,7-11,14-15,18,20-23H,6,12-13H2,1-4H3/b9-5+/t15-,18?,20+,21-/m0/s1
InChIKeyLAEUGYLJZWRIHU-KWUKUOJZSA-N
XLogP4.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol?
The IUPAC name of (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol (CID 90261562) is (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol.
What is the SMILES notation for (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol?
The canonical SMILES for (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol is C/C=C/[C@H](C)C1=CC(N[C@@H](O)[C@@H]2CC=CC(C)=C2CC)CC=C1.
What is the InChIKey of (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol?
The InChIKey is LAEUGYLJZWRIHU-KWUKUOJZSA-N. The full InChI is InChI=1S/C21H31NO/c1-5-9-15(3)17-11-8-12-18(14-17)22-21(23)20-13-7-10-16(4)19(20)6-2/h5,7-11,14-15,18,20-23H,6,12-13H2,1-4H3/b9-5+/t15-,18?,20+,21-/m0/s1.
What are the key properties of (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol?
(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol has a molecular weight of 313.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol is sourced from PubChem (CID 90261562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).