6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine

C17H17Cl2N3O — CID 56982785

IUPAC6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine
SMILESCC1Oc2ccc(CNCc3ccc(Cl)cc3Cl)cc2N=C1N
InChIInChI=1S/C17H17Cl2N3O/c1-10-17(20)22-15-6-11(2-5-16(15)23-10)8-21-9-12-3-4-13(18)7-14(12)19/h2-7,10,21H,8-9H2,1H3,(H2,20,22)
InChIKeyNSHWSDMQOISBJP-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.05
Rot. Bonds4

About 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine

6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine (PubChem CID 56982785) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine
PubChem CID56982785
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine
SMILESCC1Oc2ccc(CNCc3ccc(Cl)cc3Cl)cc2N=C1N
InChIInChI=1S/C17H17Cl2N3O/c1-10-17(20)22-15-6-11(2-5-16(15)23-10)8-21-9-12-3-4-13(18)7-14(12)19/h2-7,10,21H,8-9H2,1H3,(H2,20,22)
InChIKeyNSHWSDMQOISBJP-UHFFFAOYSA-N
XLogP4.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine?
The IUPAC name of 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine (CID 56982785) is 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine is CC1Oc2ccc(CNCc3ccc(Cl)cc3Cl)cc2N=C1N.
What is the InChIKey of 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine?
The InChIKey is NSHWSDMQOISBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c1-10-17(20)22-15-6-11(2-5-16(15)23-10)8-21-9-12-3-4-13(18)7-14(12)19/h2-7,10,21H,8-9H2,1H3,(H2,20,22).
What are the key properties of 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine?
6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine has a molecular weight of 350.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,4-dichlorophenyl)methylamino]methyl]-2-methyl-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 56982785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).