4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol

C16H26N2O2 — CID 106602925

IUPAC4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol
SMILESCC(C)N(CC1CCCN1)C(C)c1ccc(O)cc1O
InChIInChI=1S/C16H26N2O2/c1-11(2)18(10-13-5-4-8-17-13)12(3)15-7-6-14(19)9-16(15)20/h6-7,9,11-13,17,19-20H,4-5,8,10H2,1-3H3
InChIKeyRSULWHIELFUOCY-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.62
Rot. Bonds5

About 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol

4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol (PubChem CID 106602925) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol
PubChem CID106602925
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol
SMILESCC(C)N(CC1CCCN1)C(C)c1ccc(O)cc1O
InChIInChI=1S/C16H26N2O2/c1-11(2)18(10-13-5-4-8-17-13)12(3)15-7-6-14(19)9-16(15)20/h6-7,9,11-13,17,19-20H,4-5,8,10H2,1-3H3
InChIKeyRSULWHIELFUOCY-UHFFFAOYSA-N
XLogP2.62
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,4-diol
CID 106603167
2-[1-[piperidin-2-ylmethyl(propan-2-yl)amino]ethyl]benzene-1,4-diol
CID 106622226
3-fluoro-4-[1-[piperidin-2-ylmethyl(propan-2-yl)amino]ethyl]phenol
CID 107720853
N-[1-(2-chloro-4-fluorophenyl)ethyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106622086
2-[1-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,4-diol
CID 106604519
N-[1-(2-ethoxyphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106602862
N-[1-(2-bromophenyl)ethyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106621969
N-[1-(3-methoxyphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603171
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603186
N-(piperidin-2-ylmethyl)-N-(1-pyridin-4-ylethyl)propan-2-amine
CID 106622229
2-[1-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]ethyl]phenol
CID 106606415
N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)butan-2-amine
CID 106603221

Frequently Asked Questions

What is the IUPAC name of 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol (CID 106602925) is 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol is CC(C)N(CC1CCCN1)C(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is RSULWHIELFUOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)18(10-13-5-4-8-17-13)12(3)15-7-6-14(19)9-16(15)20/h6-7,9,11-13,17,19-20H,4-5,8,10H2,1-3H3.
What are the key properties of 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol?
4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 278.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 106602925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).