[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol

C19H27N3O — CID 111436552

IUPAC[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCn1cccc1CNCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H27N3O/c1-21-10-2-3-19(21)14-20-13-16-4-6-18(7-5-16)22-11-8-17(15-23)9-12-22/h2-7,10,17,20,23H,8-9,11-15H2,1H3
InChIKeyVXCQQJKWBMEJCZ-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.52
Rot. Bonds6

About [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol

[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 111436552) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID111436552
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
SMILESCn1cccc1CNCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H27N3O/c1-21-10-2-3-19(21)14-20-13-16-4-6-18(7-5-16)22-11-8-17(15-23)9-12-22/h2-7,10,17,20,23H,8-9,11-15H2,1H3
InChIKeyVXCQQJKWBMEJCZ-UHFFFAOYSA-N
XLogP2.52
TPSA40.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
3-[[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]methyl]phenol
CID 75405291
[1-[4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 109479915
[1-[4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905918
1-(4-methylphenyl)-N-[(1-methylpyrrol-2-yl)methyl]methanamine;hydrochloride
CID 17332528
1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]pyrrolidin-2-one
CID 28878132
4-[[(1-methylpyrrol-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126325
[1-[4-[[(3-ethylcyclopentyl)amino]methyl]phenyl]piperidin-4-yl]methanol
CID 111466478
1-(1-methylpyrrolidin-3-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]methanamine
CID 60855756
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
CID 56806564
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol (CID 111436552) is [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol is Cn1cccc1CNCc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is VXCQQJKWBMEJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-21-10-2-3-19(21)14-20-13-16-4-6-18(7-5-16)22-11-8-17(15-23)9-12-22/h2-7,10,17,20,23H,8-9,11-15H2,1H3.
What are the key properties of [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 313.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 111436552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).