5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine

C13H20N2O2 — CID 80739281

IUPAC5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCCCO2)c1
InChIInChI=1S/C13H20N2O2/c1-16-13-7-10(14)6-11(8-13)15-9-12-4-2-3-5-17-12/h6-8,12,15H,2-5,9,14H2,1H3
InChIKeyMVDZWQLIPVBDQQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.26
Rot. Bonds4

About 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine

5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine (PubChem CID 80739281) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
PubChem CID80739281
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CCCCO2)c1
InChIInChI=1S/C13H20N2O2/c1-16-13-7-10(14)6-11(8-13)15-9-12-4-2-3-5-17-12/h6-8,12,15H,2-5,9,14H2,1H3
InChIKeyMVDZWQLIPVBDQQ-UHFFFAOYSA-N
XLogP2.26
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
N-[(3,5-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 54948810
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
5-ethoxy-3-N-[2-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80738968
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
CID 80736084
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 80723151
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine (CID 80739281) is 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine is COc1cc(N)cc(NCC2CCCCO2)c1.
What is the InChIKey of 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is MVDZWQLIPVBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-16-13-7-10(14)6-11(8-13)15-9-12-4-2-3-5-17-12/h6-8,12,15H,2-5,9,14H2,1H3.
What are the key properties of 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine?
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 236.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 80739281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).