1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one

C17H26N2O2 — CID 82339390

IUPAC1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(C(C)C)Oc2cc(CN)ccc21
InChIInChI=1S/C17H26N2O2/c1-11(2)7-17(20)19-10-16(12(3)4)21-15-8-13(9-18)5-6-14(15)19/h5-6,8,11-12,16H,7,9-10,18H2,1-4H3
InChIKeyCCMWCUOACKSNMY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.94
Rot. Bonds4

About 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one

1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one (PubChem CID 82339390) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
PubChem CID82339390
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CC(C(C)C)Oc2cc(CN)ccc21
InChIInChI=1S/C17H26N2O2/c1-11(2)7-17(20)19-10-16(12(3)4)21-15-8-13(9-18)5-6-14(15)19/h5-6,8,11-12,16H,7,9-10,18H2,1-4H3
InChIKeyCCMWCUOACKSNMY-UHFFFAOYSA-N
XLogP2.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339198
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
propyl 2-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339051
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
7-(aminomethyl)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 82339339
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355284
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339068
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565

Frequently Asked Questions

What is the IUPAC name of 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one (CID 82339390) is 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CC(C(C)C)Oc2cc(CN)ccc21.
What is the InChIKey of 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one?
The InChIKey is CCMWCUOACKSNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)7-17(20)19-10-16(12(3)4)21-15-8-13(9-18)5-6-14(15)19/h5-6,8,11-12,16H,7,9-10,18H2,1-4H3.
What are the key properties of 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one?
1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 82339390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).