[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol

C27H37NO — CID 13409093

IUPAC[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol
SMILESCC(CN1CCCC1CC1CCCCC1)c1cccc(C(O)c2ccccc2)c1
InChIInChI=1S/C27H37NO/c1-21(20-28-17-9-16-26(28)18-22-10-4-2-5-11-22)24-14-8-15-25(19-24)27(29)23-12-6-3-7-13-23/h3,6-8,12-15,19,21-22,26-27,29H,2,4-5,9-11,16-18,20H2,1H3
InChIKeyIBXYOUDZNPBWGL-UHFFFAOYSA-N
MW391.60 g/mol
LogP6.31
Rot. Bonds7

About [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol

[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol (PubChem CID 13409093) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol.

Molecular Properties

Compound Name[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol
PubChem CID13409093
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol
SMILESCC(CN1CCCC1CC1CCCCC1)c1cccc(C(O)c2ccccc2)c1
InChIInChI=1S/C27H37NO/c1-21(20-28-17-9-16-26(28)18-22-10-4-2-5-11-22)24-14-8-15-25(19-24)27(29)23-12-6-3-7-13-23/h3,6-8,12-15,19,21-22,26-27,29H,2,4-5,9-11,16-18,20H2,1H3
InChIKeyIBXYOUDZNPBWGL-UHFFFAOYSA-N
XLogP6.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol?
The IUPAC name of [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol (CID 13409093) is [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol.
What is the SMILES notation for [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol?
The canonical SMILES for [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol is CC(CN1CCCC1CC1CCCCC1)c1cccc(C(O)c2ccccc2)c1.
What is the InChIKey of [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol?
The InChIKey is IBXYOUDZNPBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO/c1-21(20-28-17-9-16-26(28)18-22-10-4-2-5-11-22)24-14-8-15-25(19-24)27(29)23-12-6-3-7-13-23/h3,6-8,12-15,19,21-22,26-27,29H,2,4-5,9-11,16-18,20H2,1H3.
What are the key properties of [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol?
[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol has a molecular weight of 391.60 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol is sourced from PubChem (CID 13409093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).