2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride

C23H34ClNO — CID 88642503

IUPAC2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride
SMILESCC(C)C1(CCCN(C)CCc2ccccc2)C=CC=C[C@H]1CC=O.Cl
InChIInChI=1S/C23H33NO.ClH/c1-20(2)23(15-8-7-12-22(23)14-19-25)16-9-17-24(3)18-13-21-10-5-4-6-11-21;/h4-8,10-12,15,19-20,22H,9,13-14,16-18H2,1-3H3;1H/t22-,23?;/m0./s1
InChIKeyBMBUENDJUSWCCC-OSMMWLIYSA-N
MW375.98 g/mol
LogP5.34
Rot. Bonds10

About 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride

2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride (PubChem CID 88642503) has the molecular formula C23H34ClNO and a molecular weight of 375.98 g/mol. Its IUPAC name is 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride
PubChem CID88642503
Molecular FormulaC23H34ClNO
Molecular Weight375.98 g/mol
Exact Mass375.23
IUPAC Name2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride
SMILESCC(C)C1(CCCN(C)CCc2ccccc2)C=CC=C[C@H]1CC=O.Cl
InChIInChI=1S/C23H33NO.ClH/c1-20(2)23(15-8-7-12-22(23)14-19-25)16-9-17-24(3)18-13-21-10-5-4-6-11-21;/h4-8,10-12,15,19-20,22H,9,13-14,16-18H2,1-3H3;1H/t22-,23?;/m0./s1
InChIKeyBMBUENDJUSWCCC-OSMMWLIYSA-N
XLogP5.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.98
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride?
The IUPAC name of 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride (CID 88642503) is 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride is CC(C)C1(CCCN(C)CCc2ccccc2)C=CC=C[C@H]1CC=O.Cl.
What is the InChIKey of 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride?
The InChIKey is BMBUENDJUSWCCC-OSMMWLIYSA-N. The full InChI is InChI=1S/C23H33NO.ClH/c1-20(2)23(15-8-7-12-22(23)14-19-25)16-9-17-24(3)18-13-21-10-5-4-6-11-21;/h4-8,10-12,15,19-20,22H,9,13-14,16-18H2,1-3H3;1H/t22-,23?;/m0./s1.
What are the key properties of 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride?
2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride has a molecular weight of 375.98 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-[3-[methyl(2-phenylethyl)amino]propyl]-6-propan-2-ylcyclohexa-2,4-dien-1-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 88642503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).