2-[(4-octoxyphenyl)methylamino]acetaldehyde

C17H27NO2 — CID 170224550

IUPAC2-[(4-octoxyphenyl)methylamino]acetaldehyde
SMILESCCCCCCCCOc1ccc(CNCC=O)cc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-14-20-17-10-8-16(9-11-17)15-18-12-13-19/h8-11,13,18H,2-7,12,14-15H2,1H3
InChIKeyGSOFGCQKSPPJLB-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.71
Rot. Bonds12

About 2-[(4-octoxyphenyl)methylamino]acetaldehyde

2-[(4-octoxyphenyl)methylamino]acetaldehyde (PubChem CID 170224550) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[(4-octoxyphenyl)methylamino]acetaldehyde.

Molecular Properties

Compound Name2-[(4-octoxyphenyl)methylamino]acetaldehyde
PubChem CID170224550
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[(4-octoxyphenyl)methylamino]acetaldehyde
SMILESCCCCCCCCOc1ccc(CNCC=O)cc1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-14-20-17-10-8-16(9-11-17)15-18-12-13-19/h8-11,13,18H,2-7,12,14-15H2,1H3
InChIKeyGSOFGCQKSPPJLB-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 54805408
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 2-[(4-octoxyphenyl)methylamino]acetaldehyde?
The IUPAC name of 2-[(4-octoxyphenyl)methylamino]acetaldehyde (CID 170224550) is 2-[(4-octoxyphenyl)methylamino]acetaldehyde.
What is the SMILES notation for 2-[(4-octoxyphenyl)methylamino]acetaldehyde?
The canonical SMILES for 2-[(4-octoxyphenyl)methylamino]acetaldehyde is CCCCCCCCOc1ccc(CNCC=O)cc1.
What is the InChIKey of 2-[(4-octoxyphenyl)methylamino]acetaldehyde?
The InChIKey is GSOFGCQKSPPJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-14-20-17-10-8-16(9-11-17)15-18-12-13-19/h8-11,13,18H,2-7,12,14-15H2,1H3.
What are the key properties of 2-[(4-octoxyphenyl)methylamino]acetaldehyde?
2-[(4-octoxyphenyl)methylamino]acetaldehyde has a molecular weight of 277.41 g/mol, XLogP of 3.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-octoxyphenyl)methylamino]acetaldehyde is sourced from PubChem (CID 170224550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).