3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide

C23H34BrNO — CID 23140828

IUPAC3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
SMILESBr.COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C23H33NO.BrH/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;/h7-13,16-18,21H,14-15H2,1-6H3;1H
InChIKeyQDQUJHUKAQWAQM-UHFFFAOYSA-N
MW420.44 g/mol
LogP6.22
Rot. Bonds8

About 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide

3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide (PubChem CID 23140828) has the molecular formula C23H34BrNO and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
PubChem CID23140828
Molecular FormulaC23H34BrNO
Molecular Weight420.44 g/mol
Exact Mass419.18
IUPAC Name3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide
SMILESBr.COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C23H33NO.BrH/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;/h7-13,16-18,21H,14-15H2,1-6H3;1H
InChIKeyQDQUJHUKAQWAQM-UHFFFAOYSA-N
XLogP6.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide (CID 23140828) is 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide is Br.COc1ccc(C)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide?
The InChIKey is QDQUJHUKAQWAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO.BrH/c1-17(2)24(18(3)4)15-14-21(20-10-8-7-9-11-20)22-16-19(5)12-13-23(22)25-6;/h7-13,16-18,21H,14-15H2,1-6H3;1H.
What are the key properties of 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide?
3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide has a molecular weight of 420.44 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine;hydrobromide is sourced from PubChem (CID 23140828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).