2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol

C16H26N2O — CID 117411171

IUPAC2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(C2CC(CN)CN2C)c1O
InChIInChI=1S/C16H26N2O/c1-10(2)13-6-5-11(3)16(19)15(13)14-7-12(8-17)9-18(14)4/h5-6,10,12,14,19H,7-9,17H2,1-4H3
InChIKeyVFGKOVNXSHSDKV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol

2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol (PubChem CID 117411171) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol
PubChem CID117411171
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol
SMILESCc1ccc(C(C)C)c(C2CC(CN)CN2C)c1O
InChIInChI=1S/C16H26N2O/c1-10(2)13-6-5-11(3)16(19)15(13)14-7-12(8-17)9-18(14)4/h5-6,10,12,14,19H,7-9,17H2,1-4H3
InChIKeyVFGKOVNXSHSDKV-UHFFFAOYSA-N
XLogP2.78
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol?
The IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol (CID 117411171) is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol?
The canonical SMILES for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol is Cc1ccc(C(C)C)c(C2CC(CN)CN2C)c1O.
What is the InChIKey of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol?
The InChIKey is VFGKOVNXSHSDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-10(2)13-6-5-11(3)16(19)15(13)14-7-12(8-17)9-18(14)4/h5-6,10,12,14,19H,7-9,17H2,1-4H3.
What are the key properties of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol?
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol has a molecular weight of 262.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-methyl-3-propan-2-ylphenol is sourced from PubChem (CID 117411171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).