2-(4-butoxyphenyl)iminoacetaldehyde

C12H15NO2 — CID 58611116

IUPAC2-(4-butoxyphenyl)iminoacetaldehyde
SMILESCCCCOc1ccc(/N=C/C=O)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-10-15-12-6-4-11(5-7-12)13-8-9-14/h4-9H,2-3,10H2,1H3/b13-8+
InChIKeyRVQAJZTWIUBUJS-MDWZMJQESA-N
MW205.26 g/mol
LogP2.77
Rot. Bonds6

About 2-(4-butoxyphenyl)iminoacetaldehyde

2-(4-butoxyphenyl)iminoacetaldehyde (PubChem CID 58611116) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)iminoacetaldehyde.

Molecular Properties

Compound Name2-(4-butoxyphenyl)iminoacetaldehyde
PubChem CID58611116
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-(4-butoxyphenyl)iminoacetaldehyde
SMILESCCCCOc1ccc(/N=C/C=O)cc1
InChIInChI=1S/C12H15NO2/c1-2-3-10-15-12-6-4-11(5-7-12)13-8-9-14/h4-9H,2-3,10H2,1H3/b13-8+
InChIKeyRVQAJZTWIUBUJS-MDWZMJQESA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
bis(4-heptoxyphenyl)diazene
CID 13087198
1-(4-butoxyphenyl)-N-(4-ethylphenyl)methanimine;ethane
CID 143730217
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1,4-dipentoxybenzene
CID 18314717
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
butoxybenzene;propanal
CID 174367271
1-butoxy-4-isothiocyanatobenzene
CID 3496013
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)iminoacetaldehyde?
The IUPAC name of 2-(4-butoxyphenyl)iminoacetaldehyde (CID 58611116) is 2-(4-butoxyphenyl)iminoacetaldehyde.
What is the SMILES notation for 2-(4-butoxyphenyl)iminoacetaldehyde?
The canonical SMILES for 2-(4-butoxyphenyl)iminoacetaldehyde is CCCCOc1ccc(/N=C/C=O)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)iminoacetaldehyde?
The InChIKey is RVQAJZTWIUBUJS-MDWZMJQESA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-3-10-15-12-6-4-11(5-7-12)13-8-9-14/h4-9H,2-3,10H2,1H3/b13-8+.
What are the key properties of 2-(4-butoxyphenyl)iminoacetaldehyde?
2-(4-butoxyphenyl)iminoacetaldehyde has a molecular weight of 205.26 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)iminoacetaldehyde is sourced from PubChem (CID 58611116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).