1-butoxy-3,5-dimethylbenzene;methanamine

C13H23NO — CID 142103581

IUPAC1-butoxy-3,5-dimethylbenzene;methanamine
SMILESCCCCOc1cc(C)cc(C)c1.CN
InChIInChI=1S/C12H18O.CH5N/c1-4-5-6-13-12-8-10(2)7-11(3)9-12;1-2/h7-9H,4-6H2,1-3H3;2H2,1H3
InChIKeyWUBKBZVMXNHGEK-UHFFFAOYSA-N
MW209.33 g/mol
LogP3.06
Rot. Bonds4

About 1-butoxy-3,5-dimethylbenzene;methanamine

1-butoxy-3,5-dimethylbenzene;methanamine (PubChem CID 142103581) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-butoxy-3,5-dimethylbenzene;methanamine.

Molecular Properties

Compound Name1-butoxy-3,5-dimethylbenzene;methanamine
PubChem CID142103581
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-butoxy-3,5-dimethylbenzene;methanamine
SMILESCCCCOc1cc(C)cc(C)c1.CN
InChIInChI=1S/C12H18O.CH5N/c1-4-5-6-13-12-8-10(2)7-11(3)9-12;1-2/h7-9H,4-6H2,1-3H3;2H2,1H3
InChIKeyWUBKBZVMXNHGEK-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-5-methylaniline
CID 112648427
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1,3,5-tributoxybenzene
CID 15933337
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-butoxy-5-methylbenzonitrile
CID 89108938
1-(3-ethoxypropoxy)-3,5-dimethylbenzene
CID 65202414
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
3-decoxy-5-methylphenol
CID 107679752
4-butoxy-2,6-dimethylbenzenethiol
CID 91655340
2,4,6-tributoxyaniline
CID 130240432
3-(3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 28878857

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3,5-dimethylbenzene;methanamine?
The IUPAC name of 1-butoxy-3,5-dimethylbenzene;methanamine (CID 142103581) is 1-butoxy-3,5-dimethylbenzene;methanamine.
What is the SMILES notation for 1-butoxy-3,5-dimethylbenzene;methanamine?
The canonical SMILES for 1-butoxy-3,5-dimethylbenzene;methanamine is CCCCOc1cc(C)cc(C)c1.CN.
What is the InChIKey of 1-butoxy-3,5-dimethylbenzene;methanamine?
The InChIKey is WUBKBZVMXNHGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.CH5N/c1-4-5-6-13-12-8-10(2)7-11(3)9-12;1-2/h7-9H,4-6H2,1-3H3;2H2,1H3.
What are the key properties of 1-butoxy-3,5-dimethylbenzene;methanamine?
1-butoxy-3,5-dimethylbenzene;methanamine has a molecular weight of 209.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3,5-dimethylbenzene;methanamine is sourced from PubChem (CID 142103581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).