8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride

C15H20ClN3O3 — CID 120805444

IUPAC8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cccc3c2OCC(=O)N3)C1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-15(8-16)5-6-18(9-15)14(20)10-3-2-4-11-13(10)21-7-12(19)17-11;/h2-4H,5-9,16H2,1H3,(H,17,19);1H
InChIKeyATMLWJPQCLSQJL-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.25
Rot. Bonds2

About 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride

8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 120805444) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID120805444
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cccc3c2OCC(=O)N3)C1.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-15(8-16)5-6-18(9-15)14(20)10-3-2-4-11-13(10)21-7-12(19)17-11;/h2-4H,5-9,16H2,1H3,(H,17,19);1H
InChIKeyATMLWJPQCLSQJL-UHFFFAOYSA-N
XLogP1.25
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(methylamino)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119490561
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 120806072
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154859381
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(N-methylanilino)phenyl]methanone;hydrochloride
CID 120810010
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120806462
8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 120996295
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120805940
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701565
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-benzofuran-3-yl)methanone
CID 120808215

Frequently Asked Questions

What is the IUPAC name of 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride (CID 120805444) is 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride is CC1(CN)CCN(C(=O)c2cccc3c2OCC(=O)N3)C1.Cl.
What is the InChIKey of 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is ATMLWJPQCLSQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-15(8-16)5-6-18(9-15)14(20)10-3-2-4-11-13(10)21-7-12(19)17-11;/h2-4H,5-9,16H2,1H3,(H,17,19);1H.
What are the key properties of 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride?
8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 120805444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).