3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol

C25H42N2O — CID 70507482

IUPAC3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol
SMILESCCCCCCNC1(c2cccc(O)c2)CCC(N2CCC(CCC)C2)CC1
InChIInChI=1S/C25H42N2O/c1-3-5-6-7-17-26-25(22-10-8-11-24(28)19-22)15-12-23(13-16-25)27-18-14-21(20-27)9-4-2/h8,10-11,19,21,23,26,28H,3-7,9,12-18,20H2,1-2H3
InChIKeyHXVPNRQFHAMCCQ-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.82
Rot. Bonds10

About 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol

3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol (PubChem CID 70507482) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol.

Molecular Properties

Compound Name3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol
PubChem CID70507482
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol
SMILESCCCCCCNC1(c2cccc(O)c2)CCC(N2CCC(CCC)C2)CC1
InChIInChI=1S/C25H42N2O/c1-3-5-6-7-17-26-25(22-10-8-11-24(28)19-22)15-12-23(13-16-25)27-18-14-21(20-27)9-4-2/h8,10-11,19,21,23,26,28H,3-7,9,12-18,20H2,1-2H3
InChIKeyHXVPNRQFHAMCCQ-UHFFFAOYSA-N
XLogP5.82
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
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 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol?
The IUPAC name of 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol (CID 70507482) is 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol.
What is the SMILES notation for 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol?
The canonical SMILES for 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol is CCCCCCNC1(c2cccc(O)c2)CCC(N2CCC(CCC)C2)CC1.
What is the InChIKey of 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol?
The InChIKey is HXVPNRQFHAMCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O/c1-3-5-6-7-17-26-25(22-10-8-11-24(28)19-22)15-12-23(13-16-25)27-18-14-21(20-27)9-4-2/h8,10-11,19,21,23,26,28H,3-7,9,12-18,20H2,1-2H3.
What are the key properties of 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol?
3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol has a molecular weight of 386.62 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(hexylamino)-4-(3-propylpyrrolidin-1-yl)cyclohexyl]phenol is sourced from PubChem (CID 70507482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).