3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol

C17H26ClNO — CID 82982839

IUPAC3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
SMILESCC(C)CCN(Cc1c(O)cccc1Cl)C1CCCC1
InChIInChI=1S/C17H26ClNO/c1-13(2)10-11-19(14-6-3-4-7-14)12-15-16(18)8-5-9-17(15)20/h5,8-9,13-14,20H,3-4,6-7,10-12H2,1-2H3
InChIKeyIERSBCNWVJRCLD-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.84
Rot. Bonds6

About 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol

3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol (PubChem CID 82982839) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
PubChem CID82982839
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol
SMILESCC(C)CCN(Cc1c(O)cccc1Cl)C1CCCC1
InChIInChI=1S/C17H26ClNO/c1-13(2)10-11-19(14-6-3-4-7-14)12-15-16(18)8-5-9-17(15)20/h5,8-9,13-14,20H,3-4,6-7,10-12H2,1-2H3
InChIKeyIERSBCNWVJRCLD-UHFFFAOYSA-N
XLogP4.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol (CID 82982839) is 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol is CC(C)CCN(Cc1c(O)cccc1Cl)C1CCCC1.
What is the InChIKey of 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol?
The InChIKey is IERSBCNWVJRCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-13(2)10-11-19(14-6-3-4-7-14)12-15-16(18)8-5-9-17(15)20/h5,8-9,13-14,20H,3-4,6-7,10-12H2,1-2H3.
What are the key properties of 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol?
3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol has a molecular weight of 295.85 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[cyclopentyl(3-methylbutyl)amino]methyl]phenol is sourced from PubChem (CID 82982839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).