3-amino-4-(3-methylbutoxy)benzaldehyde

C12H17NO2 — CID 82057087

IUPAC3-amino-4-(3-methylbutoxy)benzaldehyde
SMILESCC(C)CCOc1ccc(C=O)cc1N
InChIInChI=1S/C12H17NO2/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7-9H,5-6,13H2,1-2H3
InChIKeyIVVIENBWBMHIMH-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.51
Rot. Bonds5

About 3-amino-4-(3-methylbutoxy)benzaldehyde

3-amino-4-(3-methylbutoxy)benzaldehyde (PubChem CID 82057087) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-amino-4-(3-methylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-amino-4-(3-methylbutoxy)benzaldehyde
PubChem CID82057087
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-amino-4-(3-methylbutoxy)benzaldehyde
SMILESCC(C)CCOc1ccc(C=O)cc1N
InChIInChI=1S/C12H17NO2/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7-9H,5-6,13H2,1-2H3
InChIKeyIVVIENBWBMHIMH-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(3-methylbutoxy)aniline
CID 66080957
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-ethyl-2-(3-methylbutoxy)aniline
CID 54853197
3-bromo-4-(4-methylpentoxy)benzaldehyde
CID 83156913
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
CID 3026836
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-cyclopentylprop-2-enamide
CID 94759664
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
CID 82153003
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
CID 94759660
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759668
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
5-fluoro-2-[2-(3-methylbutoxy)ethoxy]aniline
CID 62368345

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylbutoxy)benzaldehyde?
The IUPAC name of 3-amino-4-(3-methylbutoxy)benzaldehyde (CID 82057087) is 3-amino-4-(3-methylbutoxy)benzaldehyde.
What is the SMILES notation for 3-amino-4-(3-methylbutoxy)benzaldehyde?
The canonical SMILES for 3-amino-4-(3-methylbutoxy)benzaldehyde is CC(C)CCOc1ccc(C=O)cc1N.
What is the InChIKey of 3-amino-4-(3-methylbutoxy)benzaldehyde?
The InChIKey is IVVIENBWBMHIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)5-6-15-12-4-3-10(8-14)7-11(12)13/h3-4,7-9H,5-6,13H2,1-2H3.
What are the key properties of 3-amino-4-(3-methylbutoxy)benzaldehyde?
3-amino-4-(3-methylbutoxy)benzaldehyde has a molecular weight of 207.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylbutoxy)benzaldehyde is sourced from PubChem (CID 82057087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).