[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine

C17H27N3O — CID 82339135

IUPAC[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine
SMILESCC1(C)CN(CCN2CCCC2)c2ccc(CN)cc2O1
InChIInChI=1S/C17H27N3O/c1-17(2)13-20(10-9-19-7-3-4-8-19)15-6-5-14(12-18)11-16(15)21-17/h5-6,11H,3-4,7-10,12-13,18H2,1-2H3
InChIKeyUAAIXRFLJBLTAA-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.22
Rot. Bonds4

About [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine

[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine (PubChem CID 82339135) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine.

Molecular Properties

Compound Name[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine
PubChem CID82339135
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine
SMILESCC1(C)CN(CCN2CCCC2)c2ccc(CN)cc2O1
InChIInChI=1S/C17H27N3O/c1-17(2)13-20(10-9-19-7-3-4-8-19)15-6-5-14(12-18)11-16(15)21-17/h5-6,11H,3-4,7-10,12-13,18H2,1-2H3
InChIKeyUAAIXRFLJBLTAA-UHFFFAOYSA-N
XLogP2.22
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742904
(2,2-dimethyl-3H-1-benzofuran-6-yl)methanamine
CID 82599528
[7-(aminomethyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]-pyridin-4-ylmethanone
CID 82339360
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
[3-bromo-4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742901
1-(2,2-dimethyl-4-propyl-3H-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340334
6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
CID 82261046
[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025387
(4-butyl-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339065
[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 114478531
7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82338731

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine?
The IUPAC name of [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine (CID 82339135) is [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine.
What is the SMILES notation for [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine?
The canonical SMILES for [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine is CC1(C)CN(CCN2CCCC2)c2ccc(CN)cc2O1.
What is the InChIKey of [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine?
The InChIKey is UAAIXRFLJBLTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2)13-20(10-9-19-7-3-4-8-19)15-6-5-14(12-18)11-16(15)21-17/h5-6,11H,3-4,7-10,12-13,18H2,1-2H3.
What are the key properties of [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine?
[2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine has a molecular weight of 289.42 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(2-pyrrolidin-1-ylethyl)-3H-1,4-benzoxazin-7-yl]methanamine is sourced from PubChem (CID 82339135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).