3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide

C20H27BrClNO — CID 54605661

IUPAC3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide
SMILESBr.CCN(CC)CCCOC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO.BrH/c1-3-22(4-2)15-8-16-23-20(17-9-6-5-7-10-17)18-11-13-19(21)14-12-18;/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3;1H
InChIKeyWQIUSQDTHZZECS-UHFFFAOYSA-N
MW412.80 g/mol
LogP5.76
Rot. Bonds9

About 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide

3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide (PubChem CID 54605661) has the molecular formula C20H27BrClNO and a molecular weight of 412.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide
PubChem CID54605661
Molecular FormulaC20H27BrClNO
Molecular Weight412.80 g/mol
Exact Mass411.10
IUPAC Name3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide
SMILESBr.CCN(CC)CCCOC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClNO.BrH/c1-3-22(4-2)15-8-16-23-20(17-9-6-5-7-10-17)18-11-13-19(21)14-12-18;/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3;1H
InChIKeyWQIUSQDTHZZECS-UHFFFAOYSA-N
XLogP5.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.80
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide?
The IUPAC name of 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide (CID 54605661) is 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide.
What is the SMILES notation for 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide?
The canonical SMILES for 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide is Br.CCN(CC)CCCOC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide?
The InChIKey is WQIUSQDTHZZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.BrH/c1-3-22(4-2)15-8-16-23-20(17-9-6-5-7-10-17)18-11-13-19(21)14-12-18;/h5-7,9-14,20H,3-4,8,15-16H2,1-2H3;1H.
What are the key properties of 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide?
3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide has a molecular weight of 412.80 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-phenylmethoxy]-N,N-diethylpropan-1-amine;hydrobromide is sourced from PubChem (CID 54605661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).