4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine

C13H20N2O — CID 63725269

IUPAC4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCC2CCOCC2)cc1N
InChIInChI=1S/C13H20N2O/c1-10-2-3-12(8-13(10)14)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3
InChIKeyRTYUJXFGLKRBJO-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.42
Rot. Bonds3

About 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine

4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine (PubChem CID 63725269) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
PubChem CID63725269
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine
SMILESCc1ccc(NCC2CCOCC2)cc1N
InChIInChI=1S/C13H20N2O/c1-10-2-3-12(8-13(10)14)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3
InChIKeyRTYUJXFGLKRBJO-UHFFFAOYSA-N
XLogP2.42
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,4-diamine
CID 83265643
3-iodo-4-methyl-N-(oxolan-3-ylmethyl)aniline
CID 43716317
2-methyl-5-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 43203352
1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448
N-(cyclohexylmethyl)-3,4-dimethylaniline
CID 18778522
3-ethoxy-4-methoxy-N-(oxan-4-ylmethyl)aniline
CID 62384517
4-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62824000
3-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,5-diamine
CID 63726632

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine (CID 63725269) is 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine is Cc1ccc(NCC2CCOCC2)cc1N.
What is the InChIKey of 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine?
The InChIKey is RTYUJXFGLKRBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-2-3-12(8-13(10)14)15-9-11-4-6-16-7-5-11/h2-3,8,11,15H,4-7,9,14H2,1H3.
What are the key properties of 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine?
4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(oxan-4-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 63725269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).