4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol

C16H22N2O — CID 66397478

IUPAC4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCc1ccn(C)c1
InChIInChI=1S/C16H22N2O/c1-13(17-11-15-9-10-18(2)12-15)3-4-14-5-7-16(19)8-6-14/h5-10,12-13,17,19H,3-4,11H2,1-2H3
InChIKeyGSAAUANKWYNTOR-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.84
Rot. Bonds6

About 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol

4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol (PubChem CID 66397478) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol.

Molecular Properties

Compound Name4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol
PubChem CID66397478
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol
SMILESCC(CCc1ccc(O)cc1)NCc1ccn(C)c1
InChIInChI=1S/C16H22N2O/c1-13(17-11-15-9-10-18(2)12-15)3-4-14-5-7-16(19)8-6-14/h5-10,12-13,17,19H,3-4,11H2,1-2H3
InChIKeyGSAAUANKWYNTOR-UHFFFAOYSA-N
XLogP2.84
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[3-(thiophen-3-ylmethylamino)butyl]phenol
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4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
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4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
4-[3-(3-methylbutylamino)butyl]phenol
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CID 115867956
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
N-[(1-methylpyrrol-3-yl)methyl]-1-phenylpropan-2-amine
CID 66398787
4-[3-[(1-ethylcyclopropyl)methylamino]butyl]phenol
CID 104862215
4-[3-[(5-bromothiophen-3-yl)methylamino]butyl]phenol
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CID 66387165

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol?
The IUPAC name of 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol (CID 66397478) is 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol.
What is the SMILES notation for 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol?
The canonical SMILES for 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol is CC(CCc1ccc(O)cc1)NCc1ccn(C)c1.
What is the InChIKey of 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol?
The InChIKey is GSAAUANKWYNTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(17-11-15-9-10-18(2)12-15)3-4-14-5-7-16(19)8-6-14/h5-10,12-13,17,19H,3-4,11H2,1-2H3.
What are the key properties of 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol?
4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol has a molecular weight of 258.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-methylpyrrol-3-yl)methylamino]butyl]phenol is sourced from PubChem (CID 66397478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).