N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride

C25H30ClNO2 — CID 44659013

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-27-24-14-13-20(19-25(24)28-2)15-17-26-18-16-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22;/h3-14,19,23,26H,15-18H2,1-2H3;1H
InChIKeySREHKRPYVITDDK-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.48
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride (PubChem CID 44659013) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride
PubChem CID44659013
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride
SMILESCOc1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1OC.Cl
InChIInChI=1S/C25H29NO2.ClH/c1-27-24-14-13-20(19-25(24)28-2)15-17-26-18-16-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22;/h3-14,19,23,26H,15-18H2,1-2H3;1H
InChIKeySREHKRPYVITDDK-UHFFFAOYSA-N
XLogP5.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride (CID 44659013) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride is COc1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1OC.Cl.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride?
The InChIKey is SREHKRPYVITDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2.ClH/c1-27-24-14-13-20(19-25(24)28-2)15-17-26-18-16-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22;/h3-14,19,23,26H,15-18H2,1-2H3;1H.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-diphenylpropan-1-amine;hydrochloride is sourced from PubChem (CID 44659013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).