3-(1-aminoethyl)-4-methoxybenzaldehyde

C10H13NO2 — CID 105438048

IUPAC3-(1-aminoethyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)N
InChIInChI=1S/C10H13NO2/c1-7(11)9-5-8(6-12)3-4-10(9)13-2/h3-7H,11H2,1-2H3
InChIKeyKJMSSHPVXWZVHG-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.53
Rot. Bonds3

About 3-(1-aminoethyl)-4-methoxybenzaldehyde

3-(1-aminoethyl)-4-methoxybenzaldehyde (PubChem CID 105438048) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1-aminoethyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(1-aminoethyl)-4-methoxybenzaldehyde
PubChem CID105438048
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(1-aminoethyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C(C)N
InChIInChI=1S/C10H13NO2/c1-7(11)9-5-8(6-12)3-4-10(9)13-2/h3-7H,11H2,1-2H3
InChIKeyKJMSSHPVXWZVHG-UHFFFAOYSA-N
XLogP1.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.53
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

3-[(2R)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324038
3-[(2S)-butan-2-yl]-4-methoxybenzaldehyde
CID 86324039
3-[(1R)-1-aminoethyl]-4-methoxyphenol
CID 131197518
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
4-methoxy-3-(3-methylbutan-2-yloxy)benzaldehyde
CID 117051953
3-(1-aminoethyl)-4-methoxybenzoic acid
CID 105448791
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
1-(5-butan-2-yl-2-methoxyphenyl)ethanamine
CID 4319802

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(1-aminoethyl)-4-methoxybenzaldehyde (CID 105438048) is 3-(1-aminoethyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(1-aminoethyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(1-aminoethyl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-4-methoxybenzaldehyde?
The InChIKey is KJMSSHPVXWZVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(11)9-5-8(6-12)3-4-10(9)13-2/h3-7H,11H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-4-methoxybenzaldehyde?
3-(1-aminoethyl)-4-methoxybenzaldehyde has a molecular weight of 179.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 105438048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).