(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium

C14H22Cl2NO+ — CID 2236966

IUPAC(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium
SMILESCCCCOc1c(Cl)cc(C[NH2+]CCC)cc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-3-5-7-18-14-12(15)8-11(9-13(14)16)10-17-6-4-2/h8-9,17H,3-7,10H2,1-2H3/p+1
InChIKeyQKHAKDWVHISVDR-UHFFFAOYSA-O
MW291.24 g/mol
LogP3.65
Rot. Bonds8

About (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium

(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium (PubChem CID 2236966) has the molecular formula C14H22Cl2NO+ and a molecular weight of 291.24 g/mol. Its IUPAC name is (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium.

Molecular Properties

Compound Name(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium
PubChem CID2236966
Molecular FormulaC14H22Cl2NO+
Molecular Weight291.24 g/mol
Exact Mass290.11
IUPAC Name(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium
SMILESCCCCOc1c(Cl)cc(C[NH2+]CCC)cc1Cl
InChIInChI=1S/C14H21Cl2NO/c1-3-5-7-18-14-12(15)8-11(9-13(14)16)10-17-6-4-2/h8-9,17H,3-7,10H2,1-2H3/p+1
InChIKeyQKHAKDWVHISVDR-UHFFFAOYSA-O
XLogP3.65
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium?
The IUPAC name of (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium (CID 2236966) is (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium.
What is the SMILES notation for (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium?
The canonical SMILES for (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium is CCCCOc1c(Cl)cc(C[NH2+]CCC)cc1Cl.
What is the InChIKey of (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium?
The InChIKey is QKHAKDWVHISVDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21Cl2NO/c1-3-5-7-18-14-12(15)8-11(9-13(14)16)10-17-6-4-2/h8-9,17H,3-7,10H2,1-2H3/p+1.
What are the key properties of (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium?
(4-butoxy-3,5-dichlorophenyl)methyl-propylazanium has a molecular weight of 291.24 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3,5-dichlorophenyl)methyl-propylazanium is sourced from PubChem (CID 2236966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).