5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C31H37NO — CID 139330653

IUPAC5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)c1ccc(C2CCc3cc(O)ccc3C2c2ccc(CCNCC3CC3)cc2)cc1
InChIInChI=1S/C31H37NO/c1-21(2)24-9-11-25(12-10-24)29-15-13-27-19-28(33)14-16-30(27)31(29)26-7-5-22(6-8-26)17-18-32-20-23-3-4-23/h5-12,14,16,19,21,23,29,31-33H,3-4,13,15,17-18,20H2,1-2H3
InChIKeyJTBNWZROVUNNFT-UHFFFAOYSA-N
MW439.64 g/mol
LogP6.92
Rot. Bonds8

About 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol

5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 139330653) has the molecular formula C31H37NO and a molecular weight of 439.64 g/mol. Its IUPAC name is 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID139330653
Molecular FormulaC31H37NO
Molecular Weight439.64 g/mol
Exact Mass439.29
IUPAC Name5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(C)c1ccc(C2CCc3cc(O)ccc3C2c2ccc(CCNCC3CC3)cc2)cc1
InChIInChI=1S/C31H37NO/c1-21(2)24-9-11-25(12-10-24)29-15-13-27-19-28(33)14-16-30(27)31(29)26-7-5-22(6-8-26)17-18-32-20-23-3-4-23/h5-12,14,16,19,21,23,29,31-33H,3-4,13,15,17-18,20H2,1-2H3
InChIKeyJTBNWZROVUNNFT-UHFFFAOYSA-N
XLogP6.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 56.92
H-Bond Donors ≤ 52
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 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 139330653) is 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is CC(C)c1ccc(C2CCc3cc(O)ccc3C2c2ccc(CCNCC3CC3)cc2)cc1.
What is the InChIKey of 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is JTBNWZROVUNNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO/c1-21(2)24-9-11-25(12-10-24)29-15-13-27-19-28(33)14-16-30(27)31(29)26-7-5-22(6-8-26)17-18-32-20-23-3-4-23/h5-12,14,16,19,21,23,29,31-33H,3-4,13,15,17-18,20H2,1-2H3.
What are the key properties of 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 439.64 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(cyclopropylmethylamino)ethyl]phenyl]-6-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 139330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).