4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde

C12H16ClNO3 — CID 117397772

IUPAC4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(CC(C)N)c1OC
InChIInChI=1S/C12H16ClNO3/c1-7(14)4-9-10(13)5-8(6-15)11(16-2)12(9)17-3/h5-7H,4,14H2,1-3H3
InChIKeyWNWKINPZRJTEHJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.06
Rot. Bonds5

About 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde

4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde (PubChem CID 117397772) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
PubChem CID117397772
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(CC(C)N)c1OC
InChIInChI=1S/C12H16ClNO3/c1-7(14)4-9-10(13)5-8(6-15)11(16-2)12(9)17-3/h5-7H,4,14H2,1-3H3
InChIKeyWNWKINPZRJTEHJ-UHFFFAOYSA-N
XLogP2.06
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
CID 117363625
5-chloro-2,3-dimethoxy-4-[(methoxyamino)methyl]benzaldehyde
CID 117403358
1-(4-chloro-2,3-dimethoxy-6-methylphenyl)propan-2-amine
CID 117361507
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
1-(3-chloro-2,5,6-trimethoxyphenyl)propan-2-amine
CID 117403670
1-(5-chloro-2,3-difluoro-6-methoxyphenyl)propan-2-amine
CID 83896789
5-chloro-3-fluoro-2,4-dimethoxybenzaldehyde
CID 84684172
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
1-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)propan-2-amine
CID 117372461
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
1-(3-chloro-5-ethyl-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894010
1-[4-(2-aminopropyl)-2,3,5,6-tetrachlorophenyl]propan-2-amine
CID 170864520

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde (CID 117397772) is 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde is COc1c(C=O)cc(Cl)c(CC(C)N)c1OC.
What is the InChIKey of 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde?
The InChIKey is WNWKINPZRJTEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(14)4-9-10(13)5-8(6-15)11(16-2)12(9)17-3/h5-7H,4,14H2,1-3H3.
What are the key properties of 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde?
4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde has a molecular weight of 257.72 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117397772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).