1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine

C21H33N3 — CID 8851266

IUPAC1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine
SMILESCc1cc(CNCc2ccc(CN(C)C)cc2)c(C)n1CC(C)C
InChIInChI=1S/C21H33N3/c1-16(2)14-24-17(3)11-21(18(24)4)13-22-12-19-7-9-20(10-8-19)15-23(5)6/h7-11,16,22H,12-15H2,1-6H3
InChIKeyHGWCTXCNUUDBFO-UHFFFAOYSA-N
MW327.52 g/mol
LogP4.11
Rot. Bonds8

About 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine

1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine (PubChem CID 8851266) has the molecular formula C21H33N3 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine
PubChem CID8851266
Molecular FormulaC21H33N3
Molecular Weight327.52 g/mol
Exact Mass327.27
IUPAC Name1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine
SMILESCc1cc(CNCc2ccc(CN(C)C)cc2)c(C)n1CC(C)C
InChIInChI=1S/C21H33N3/c1-16(2)14-24-17(3)11-21(18(24)4)13-22-12-19-7-9-20(10-8-19)15-23(5)6/h7-11,16,22H,12-15H2,1-6H3
InChIKeyHGWCTXCNUUDBFO-UHFFFAOYSA-N
XLogP4.11
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine?
The IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine (CID 8851266) is 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine is Cc1cc(CNCc2ccc(CN(C)C)cc2)c(C)n1CC(C)C.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine?
The InChIKey is HGWCTXCNUUDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3/c1-16(2)14-24-17(3)11-21(18(24)4)13-22-12-19-7-9-20(10-8-19)15-23(5)6/h7-11,16,22H,12-15H2,1-6H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine?
1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine has a molecular weight of 327.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]phenyl]-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]methanamine is sourced from PubChem (CID 8851266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).