2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol

C14H23N3O — CID 81459680

IUPAC2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
SMILESCC1CN(Cc2ccc(O)c(N)c2)CC1N(C)C
InChIInChI=1S/C14H23N3O/c1-10-7-17(9-13(10)16(2)3)8-11-4-5-14(18)12(15)6-11/h4-6,10,13,18H,7-9,15H2,1-3H3
InChIKeyYZUZXMXPAOAVKV-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.36
Rot. Bonds3

About 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol

2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol (PubChem CID 81459680) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
PubChem CID81459680
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol
SMILESCC1CN(Cc2ccc(O)c(N)c2)CC1N(C)C
InChIInChI=1S/C14H23N3O/c1-10-7-17(9-13(10)16(2)3)8-11-4-5-14(18)12(15)6-11/h4-6,10,13,18H,7-9,15H2,1-3H3
InChIKeyYZUZXMXPAOAVKV-UHFFFAOYSA-N
XLogP1.36
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol?
The IUPAC name of 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol (CID 81459680) is 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol?
The canonical SMILES for 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol is CC1CN(Cc2ccc(O)c(N)c2)CC1N(C)C.
What is the InChIKey of 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol?
The InChIKey is YZUZXMXPAOAVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10-7-17(9-13(10)16(2)3)8-11-4-5-14(18)12(15)6-11/h4-6,10,13,18H,7-9,15H2,1-3H3.
What are the key properties of 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol?
2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol has a molecular weight of 249.36 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]phenol is sourced from PubChem (CID 81459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).