2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde

C10H13NO2 — CID 174050388

IUPAC2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
SMILESCOc1cc(CN)ccc1CC=O
InChIInChI=1S/C10H13NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4,7,11H2,1H3
InChIKeyZSYVRTKXWMDDBS-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.90
Rot. Bonds4

About 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde

2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde (PubChem CID 174050388) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
PubChem CID174050388
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde
SMILESCOc1cc(CN)ccc1CC=O
InChIInChI=1S/C10H13NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4,7,11H2,1H3
InChIKeyZSYVRTKXWMDDBS-UHFFFAOYSA-N
XLogP0.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-3-methoxyphenyl)acetaldehyde
CID 87726186
tert-butyl 3-[3-methoxy-4-(2-oxoethyl)phenyl]propanoate
CID 56989065
3-methoxy-4-(2-oxoethyl)benzonitrile
CID 77230687
(4-tert-butyl-3-methoxyphenyl)methanamine
CID 82669944
[3-(tert-butylsulfinylmethyl)-4-methoxyphenyl]methanamine
CID 64653988
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
[4-[(4-bromophenyl)sulfinylmethyl]-2-methoxyphenyl]methanamine
CID 106794490
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901
4-(aminomethyl)-2-methoxyphenol;hydrobromide
CID 68756614
1-ethyl-4-isocyano-2-methoxybenzene;(4-ethyl-3-methoxyphenyl)methanamine;4-isocyano-2-methoxyphenol;hydrochloride
CID 162198527
2-(2,3-dihydroxy-4-methoxyphenyl)acetaldehyde
CID 87549008
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde?
The IUPAC name of 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde (CID 174050388) is 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde?
The canonical SMILES for 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde is COc1cc(CN)ccc1CC=O.
What is the InChIKey of 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde?
The InChIKey is ZSYVRTKXWMDDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-13-10-6-8(7-11)2-3-9(10)4-5-12/h2-3,5-6H,4,7,11H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde?
2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde has a molecular weight of 179.22 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-methoxyphenyl]acetaldehyde is sourced from PubChem (CID 174050388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).