8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride

C15H20ClN3O3 — CID 119487285

IUPAC8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)N2CCC(CN)C2)NC1=O.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-14(19)17-12-4-2-3-11(13(12)21-9)15(20)18-6-5-10(7-16)8-18;/h2-4,9-10H,5-8,16H2,1H3,(H,17,19);1H
InChIKeyHHZZSYHADXGFLT-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.25
Rot. Bonds2

About 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride

8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride (PubChem CID 119487285) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride.

Molecular Properties

Compound Name8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
PubChem CID119487285
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride
SMILESCC1Oc2c(cccc2C(=O)N2CCC(CN)C2)NC1=O.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-9-14(19)17-12-4-2-3-11(13(12)21-9)15(20)18-6-5-10(7-16)8-18;/h2-4,9-10H,5-8,16H2,1H3,(H,17,19);1H
InChIKeyHHZZSYHADXGFLT-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

(2S)-8-[(3S,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 129470978
8-(2,2-dimethylazetidine-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 71874564
(2S)-8-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 97212972
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
N-[1-(aminomethyl)cyclopentyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119568491
8-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110701892
N-(3-amino-2-methylpropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 119997128
6-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one;hydrochloride
CID 119484319
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
2-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701815

Frequently Asked Questions

What is the IUPAC name of 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The IUPAC name of 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride (CID 119487285) is 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride.
What is the SMILES notation for 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The canonical SMILES for 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride is CC1Oc2c(cccc2C(=O)N2CCC(CN)C2)NC1=O.Cl.
What is the InChIKey of 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride?
The InChIKey is HHZZSYHADXGFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-9-14(19)17-12-4-2-3-11(13(12)21-9)15(20)18-6-5-10(7-16)8-18;/h2-4,9-10H,5-8,16H2,1H3,(H,17,19);1H.
What are the key properties of 8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride?
8-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methyl-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)pyrrolidine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one;hydrochloride is sourced from PubChem (CID 119487285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).