(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline

C18H25NO — CID 40561868

IUPAC(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESCOc1ccc(C[C@H]2C3=C(CCCC3)CCN2C)cc1
InChIInChI=1S/C18H25NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1
InChIKeyCRXXSGLBECOUQH-SFHVURJKSA-N
MW271.40 g/mol
LogP3.81
Rot. Bonds3

About (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline

(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline (PubChem CID 40561868) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
PubChem CID40561868
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline
SMILESCOc1ccc(C[C@H]2C3=C(CCCC3)CCN2C)cc1
InChIInChI=1S/C18H25NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1
InChIKeyCRXXSGLBECOUQH-SFHVURJKSA-N
XLogP3.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The IUPAC name of (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline (CID 40561868) is (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline.
What is the SMILES notation for (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The canonical SMILES for (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline is COc1ccc(C[C@H]2C3=C(CCCC3)CCN2C)cc1.
What is the InChIKey of (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
The InChIKey is CRXXSGLBECOUQH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO/c1-19-12-11-15-5-3-4-6-17(15)18(19)13-14-7-9-16(20-2)10-8-14/h7-10,18H,3-6,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline?
(1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline has a molecular weight of 271.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinoline is sourced from PubChem (CID 40561868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).