4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde

C13H18ClNO3 — CID 117432338

IUPAC4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C(C)CCN)cc(Cl)c(C=O)c1OC
InChIInChI=1S/C13H18ClNO3/c1-8(4-5-15)9-6-11(14)10(7-16)13(18-3)12(9)17-2/h6-8H,4-5,15H2,1-3H3
InChIKeyXYVKPTMVMCIEIH-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.62
Rot. Bonds6

About 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde

4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde (PubChem CID 117432338) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde
PubChem CID117432338
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C(C)CCN)cc(Cl)c(C=O)c1OC
InChIInChI=1S/C13H18ClNO3/c1-8(4-5-15)9-6-11(14)10(7-16)13(18-3)12(9)17-2/h6-8H,4-5,15H2,1-3H3
InChIKeyXYVKPTMVMCIEIH-UHFFFAOYSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.62
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

4-(1-aminoethyl)-6-chloro-2,3-dimethoxybenzaldehyde
CID 84704040
3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
CID 117398173
3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117432464
6-chloro-4-(hydroxymethyl)-2,3-dimethoxybenzaldehyde
CID 84693990
3-(4,5-dichloro-2-methylphenyl)butan-1-amine
CID 84795234
6-(4-aminobutan-2-yl)-2,4-difluoro-3-methoxyphenol
CID 84794194
3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
CID 117328027
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
6-chloro-4-[(hydroxyamino)methyl]-2,3-dimethoxybenzaldehyde
CID 117366491
1-amino-4-(5-chloro-2,3,4-trimethoxyphenyl)pentan-2-ol
CID 83925659
3-(3-chloro-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117387789
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde?
The IUPAC name of 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde (CID 117432338) is 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde is COc1c(C(C)CCN)cc(Cl)c(C=O)c1OC.
What is the InChIKey of 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde?
The InChIKey is XYVKPTMVMCIEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(4-5-15)9-6-11(14)10(7-16)13(18-3)12(9)17-2/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde?
4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde has a molecular weight of 271.74 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-yl)-6-chloro-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117432338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).