2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine

C12H21N3O — CID 11241559

IUPAC2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine
SMILESCOC1=NC=CCC(N(C(C)C)C(C)C)=N1
InChIInChI=1S/C12H21N3O/c1-9(2)15(10(3)4)11-7-6-8-13-12(14-11)16-5/h6,8-10H,7H2,1-5H3
InChIKeyVFPFODWRAIZDSV-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.42
Rot. Bonds2

About 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine

2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine (PubChem CID 11241559) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine.

Molecular Properties

Compound Name2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine
PubChem CID11241559
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine
SMILESCOC1=NC=CCC(N(C(C)C)C(C)C)=N1
InChIInChI=1S/C12H21N3O/c1-9(2)15(10(3)4)11-7-6-8-13-12(14-11)16-5/h6,8-10H,7H2,1-5H3
InChIKeyVFPFODWRAIZDSV-UHFFFAOYSA-N
XLogP2.42
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine?
The IUPAC name of 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine (CID 11241559) is 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine.
What is the SMILES notation for 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine?
The canonical SMILES for 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine is COC1=NC=CCC(N(C(C)C)C(C)C)=N1.
What is the InChIKey of 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine?
The InChIKey is VFPFODWRAIZDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)15(10(3)4)11-7-6-8-13-12(14-11)16-5/h6,8-10H,7H2,1-5H3.
What are the key properties of 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine?
2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine has a molecular weight of 223.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N,N-di(propan-2-yl)-5H-1,3-diazepin-4-amine is sourced from PubChem (CID 11241559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).