2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

C13H18N2O — CID 43199391

IUPAC2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(CN1CCCC1)O2
InChIInChI=1S/C13H18N2O/c1-2-6-13-12(5-1)14-9-11(16-13)10-15-7-3-4-8-15/h1-2,5-6,11,14H,3-4,7-10H2
InChIKeyKYTOSXLWBYZSNO-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.96
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 43199391) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID43199391
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESc1ccc2c(c1)NCC(CN1CCCC1)O2
InChIInChI=1S/C13H18N2O/c1-2-6-13-12(5-1)14-9-11(16-13)10-15-7-3-4-8-15/h1-2,5-6,11,14H,3-4,7-10H2
InChIKeyKYTOSXLWBYZSNO-UHFFFAOYSA-N
XLogP1.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methoxyphenyl)piperazine
CID 1346
3-Methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 2763760
N-(2-Methoxyphenyl)piperazine hydrochloride
CID 9899402
1-(2-Ethoxyphenyl)piperazine
CID 83357
Phenoxazine
CID 67278
3,4-Dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 26120
1-[2-(Propan-2-yloxy)phenyl]piperazine
CID 10944016
1-(2-Methoxyphenyl)-4-propylpiperazine
CID 410747
6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
1-Butyl-4-(2-methoxy-phenyl)-piperazine
CID 10354670
1-Ethyl-4-(2-methoxyphenyl)piperazine
CID 10376185
1-(2-Phenoxyphenyl)piperazine
CID 12996705

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 43199391) is 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is c1ccc2c(c1)NCC(CN1CCCC1)O2.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KYTOSXLWBYZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-6-13-12(5-1)14-9-11(16-13)10-15-7-3-4-8-15/h1-2,5-6,11,14H,3-4,7-10H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 218.30 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 43199391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).