3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine

C17H21NO — CID 123951921

IUPAC3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine
SMILESCN1OCC(c2ccccc2)C1CC1=CCCC=C1
InChIInChI=1S/C17H21NO/c1-18-17(12-14-8-4-2-5-9-14)16(13-19-18)15-10-6-3-7-11-15/h3-4,6-11,16-17H,2,5,12-13H2,1H3
InChIKeyHQACNWJJHHABDW-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.68
Rot. Bonds3

About 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine

3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine (PubChem CID 123951921) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine
PubChem CID123951921
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine
SMILESCN1OCC(c2ccccc2)C1CC1=CCCC=C1
InChIInChI=1S/C17H21NO/c1-18-17(12-14-8-4-2-5-9-14)16(13-19-18)15-10-6-3-7-11-15/h3-4,6-11,16-17H,2,5,12-13H2,1H3
InChIKeyHQACNWJJHHABDW-UHFFFAOYSA-N
XLogP3.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-2-methyl-3-phenyl-4-(trifluoromethyl)-1,2-oxazolidine
CID 15151214
2,2-Difluoro-3-phenyl-3,3a-dihydro-[1,2]oxazolo[2,3-a]pyridine
CID 162399988
(3R,5R)-2-methyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
CID 10420426
(3S,4S)-2-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692
(3S)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 11413758
(3S,4S)-3-phenyl-4-phenylselanyl-2-propan-2-yl-1,2-oxazolidine
CID 15758443
(3S,4S)-2-heptan-4-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 15758445
N,N-dimethyl-1-(4-phenyl-1-oxaspiro[4.5]decan-3-yl)methanamine
CID 3061087
(2S)-3-(3,4-difluorophenyl)-2-methoxy-1-propan-2-ylpyrrolidine
CID 90970514
3-[[6-(3,5-Difluorophenyl)-5-methylcyclohexa-1,3-dien-1-yl]methyl]-1,2-oxazolidine
CID 167222694
(3aR,7aR)-1,3,3-trimethyl-6-phenyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407113
(3aR,5R,7S,7aR)-1,3,3,7-tetramethyl-5-phenyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
CID 156407270

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine (CID 123951921) is 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine is CN1OCC(c2ccccc2)C1CC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine?
The InChIKey is HQACNWJJHHABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-18-17(12-14-8-4-2-5-9-14)16(13-19-18)15-10-6-3-7-11-15/h3-4,6-11,16-17H,2,5,12-13H2,1H3.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine?
3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine has a molecular weight of 255.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-phenyl-1,2-oxazolidine is sourced from PubChem (CID 123951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).