4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine

C18H20ClNO2 — CID 135217700

IUPAC4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine
SMILESCCc1cc2c(cc1OC)N(Cc1ccc(Cl)cc1)CCO2
InChIInChI=1S/C18H20ClNO2/c1-3-14-10-18-16(11-17(14)21-2)20(8-9-22-18)12-13-4-6-15(19)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyJTJNANGIYUOAAP-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.31
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine

4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine (PubChem CID 135217700) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine
PubChem CID135217700
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine
SMILESCCc1cc2c(cc1OC)N(Cc1ccc(Cl)cc1)CCO2
InChIInChI=1S/C18H20ClNO2/c1-3-14-10-18-16(11-17(14)21-2)20(8-9-22-18)12-13-4-6-15(19)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3
InChIKeyJTJNANGIYUOAAP-UHFFFAOYSA-N
XLogP4.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 84611768
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 68788129
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
CID 117219975
1-[(4-chlorophenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1352847
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
dimethylcarbamoyl 4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 145271092
4-[(1-ethylpyrazol-4-yl)methyl]-6-methoxy-2,3-dihydro-1,4-benzoxazine
CID 75508160
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanamine
CID 82340042
2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 117221511
2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 167855453

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine (CID 135217700) is 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine is CCc1cc2c(cc1OC)N(Cc1ccc(Cl)cc1)CCO2.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine?
The InChIKey is JTJNANGIYUOAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-3-14-10-18-16(11-17(14)21-2)20(8-9-22-18)12-13-4-6-15(19)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine?
4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine has a molecular weight of 317.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-7-ethyl-6-methoxy-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 135217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).