2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol

C16H22N2O — CID 114331585

IUPAC2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol
SMILESCCn1c(C)cc(CNCc2ccccc2O)c1C
InChIInChI=1S/C16H22N2O/c1-4-18-12(2)9-15(13(18)3)11-17-10-14-7-5-6-8-16(14)19/h5-9,17,19H,4,10-11H2,1-3H3
InChIKeyDKZGNTNMCCUMLR-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.12
Rot. Bonds5

About 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol

2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol (PubChem CID 114331585) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol
PubChem CID114331585
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol
SMILESCCn1c(C)cc(CNCc2ccccc2O)c1C
InChIInChI=1S/C16H22N2O/c1-4-18-12(2)9-15(13(18)3)11-17-10-14-7-5-6-8-16(14)19/h5-9,17,19H,4,10-11H2,1-3H3
InChIKeyDKZGNTNMCCUMLR-UHFFFAOYSA-N
XLogP3.12
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 79604325
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 79604523
4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
CID 79605084
2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]acetamide
CID 79605383
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 79605490
3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106185534
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2H-tetrazol-5-ylmethyl)methanamine
CID 79604351
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
2-(ethylaminomethyl)phenol
CID 12995218
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
CID 79604938
N',N'-diethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethane-1,2-diamine
CID 79605149
N-tert-butyl-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]acetamide
CID 115356298

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol (CID 114331585) is 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol is CCn1c(C)cc(CNCc2ccccc2O)c1C.
What is the InChIKey of 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol?
The InChIKey is DKZGNTNMCCUMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-18-12(2)9-15(13(18)3)11-17-10-14-7-5-6-8-16(14)19/h5-9,17,19H,4,10-11H2,1-3H3.
What are the key properties of 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol?
2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol has a molecular weight of 258.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 114331585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).