4-(3-aminopropyl)benzaldehyde;propan-2-ol

C13H21NO2 — CID 19825248

IUPAC4-(3-aminopropyl)benzaldehyde;propan-2-ol
SMILESCC(C)O.NCCCc1ccc(C=O)cc1
InChIInChI=1S/C10H13NO.C3H8O/c11-7-1-2-9-3-5-10(8-12)6-4-9;1-3(2)4/h3-6,8H,1-2,7,11H2;3-4H,1-2H3
InChIKeyXCIPVHVRTRESCH-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.78
Rot. Bonds4

About 4-(3-aminopropyl)benzaldehyde;propan-2-ol

4-(3-aminopropyl)benzaldehyde;propan-2-ol (PubChem CID 19825248) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(3-aminopropyl)benzaldehyde;propan-2-ol.

Molecular Properties

Compound Name4-(3-aminopropyl)benzaldehyde;propan-2-ol
PubChem CID19825248
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-(3-aminopropyl)benzaldehyde;propan-2-ol
SMILESCC(C)O.NCCCc1ccc(C=O)cc1
InChIInChI=1S/C10H13NO.C3H8O/c11-7-1-2-9-3-5-10(8-12)6-4-9;1-3(2)4/h3-6,8H,1-2,7,11H2;3-4H,1-2H3
InChIKeyXCIPVHVRTRESCH-UHFFFAOYSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)benzaldehyde;propan-2-ol?
The IUPAC name of 4-(3-aminopropyl)benzaldehyde;propan-2-ol (CID 19825248) is 4-(3-aminopropyl)benzaldehyde;propan-2-ol.
What is the SMILES notation for 4-(3-aminopropyl)benzaldehyde;propan-2-ol?
The canonical SMILES for 4-(3-aminopropyl)benzaldehyde;propan-2-ol is CC(C)O.NCCCc1ccc(C=O)cc1.
What is the InChIKey of 4-(3-aminopropyl)benzaldehyde;propan-2-ol?
The InChIKey is XCIPVHVRTRESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C3H8O/c11-7-1-2-9-3-5-10(8-12)6-4-9;1-3(2)4/h3-6,8H,1-2,7,11H2;3-4H,1-2H3.
What are the key properties of 4-(3-aminopropyl)benzaldehyde;propan-2-ol?
4-(3-aminopropyl)benzaldehyde;propan-2-ol has a molecular weight of 223.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)benzaldehyde;propan-2-ol is sourced from PubChem (CID 19825248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).