4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

C15H23N3O2 — CID 89241691

IUPAC4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCN1CCN(CCCOc2cc(N)ccc2C=O)CC1
InChIInChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-11-14(16)4-3-13(15)12-19/h3-4,11-12H,2,5-10,16H2,1H3
InChIKeyKBECPHLRBWVUON-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.10
Rot. Bonds6

About 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (PubChem CID 89241691) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.

Molecular Properties

Compound Name4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
PubChem CID89241691
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
SMILESCN1CCN(CCCOc2cc(N)ccc2C=O)CC1
InChIInChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-11-14(16)4-3-13(15)12-19/h3-4,11-12H,2,5-10,16H2,1H3
InChIKeyKBECPHLRBWVUON-UHFFFAOYSA-N
XLogP1.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 71425725
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-4-carbaldehyde
CID 165399853
3,4-dimethoxy-5-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 10496079
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
ethyl 4-amino-2-(3-pyrrolidin-1-ylpropoxy)benzoate
CID 106955343
4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969
4-[5-[3-(4-methylpiperazin-1-yl)propoxy]benzimidazol-1-yl]aniline
CID 130424581
3-methyl-4-(3-morpholin-4-ylpropoxy)aniline
CID 171834800
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The IUPAC name of 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde (CID 89241691) is 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde.
What is the SMILES notation for 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The canonical SMILES for 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is CN1CCN(CCCOc2cc(N)ccc2C=O)CC1.
What is the InChIKey of 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
The InChIKey is KBECPHLRBWVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)5-2-10-20-15-11-14(16)4-3-13(15)12-19/h3-4,11-12H,2,5-10,16H2,1H3.
What are the key properties of 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde?
4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde has a molecular weight of 277.37 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde is sourced from PubChem (CID 89241691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).