3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine

C17H20N4O — CID 82368194

IUPAC3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESCC1Oc2cc(N)ccc2N=C1N(C)CCc1ccncc1
InChIInChI=1S/C17H20N4O/c1-12-17(20-15-4-3-14(18)11-16(15)22-12)21(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11-12H,7,10,18H2,1-2H3
InChIKeyQDMXWEQJDVCXNV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.65
Rot. Bonds3

About 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine

3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine (PubChem CID 82368194) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine.

Molecular Properties

Compound Name3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine
PubChem CID82368194
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine
SMILESCC1Oc2cc(N)ccc2N=C1N(C)CCc1ccncc1
InChIInChI=1S/C17H20N4O/c1-12-17(20-15-4-3-14(18)11-16(15)22-12)21(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11-12H,7,10,18H2,1-2H3
InChIKeyQDMXWEQJDVCXNV-UHFFFAOYSA-N
XLogP2.65
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-diamine
CID 142817862
5-methoxy-3-N-methyl-3-N-(2-pyridin-4-ylethyl)benzene-1,3-diamine
CID 80730242
2-N-methyl-2-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436700
4-methoxy-3-[[methyl(2-pyridin-4-ylethyl)amino]methyl]aniline
CID 60912676
5-chloro-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyridine-2,3-diamine
CID 80503008
2-N-methyl-2-N-(2-pyridin-4-ylethyl)-1,3,4-thiadiazole-2,5-diamine
CID 6917214
4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80790430
5-amino-2-fluoro-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 60913362
2-N,4-N,6-trimethyl-2-N,4-N-bis(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112921458
3-(aminomethyl)-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 62969270
5-bromo-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidin-2-amine
CID 63874581
1-(7-amino-2-methyl-2H-1,4-benzoxazin-3-yl)piperidine-4-carboxamide
CID 82368002

Frequently Asked Questions

What is the IUPAC name of 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine?
The IUPAC name of 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine (CID 82368194) is 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine.
What is the SMILES notation for 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine?
The canonical SMILES for 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine is CC1Oc2cc(N)ccc2N=C1N(C)CCc1ccncc1.
What is the InChIKey of 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine?
The InChIKey is QDMXWEQJDVCXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-17(20-15-4-3-14(18)11-16(15)22-12)21(2)10-7-13-5-8-19-9-6-13/h3-6,8-9,11-12H,7,10,18H2,1-2H3.
What are the key properties of 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine?
3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine has a molecular weight of 296.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,2-dimethyl-3-N-(2-pyridin-4-ylethyl)-2H-1,4-benzoxazine-3,7-diamine is sourced from PubChem (CID 82368194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).