3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine

C23H26N2 — CID 19856889

IUPAC3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine
SMILESCC(N)c1c(CCCN(C)C)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H26N2/c1-15(24)21-18(8-5-13-25(2)3)14-19-10-9-16-6-4-7-17-11-12-20(21)23(19)22(16)17/h4,6-7,9-12,14-15H,5,8,13,24H2,1-3H3
InChIKeyDFAZUDCSYONVSD-UHFFFAOYSA-N
MW330.48 g/mol
LogP5.10
Rot. Bonds5

About 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine

3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 19856889) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID19856889
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine
SMILESCC(N)c1c(CCCN(C)C)cc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H26N2/c1-15(24)21-18(8-5-13-25(2)3)14-19-10-9-16-6-4-7-17-11-12-20(21)23(19)22(16)17/h4,6-7,9-12,14-15H,5,8,13,24H2,1-3H3
InChIKeyDFAZUDCSYONVSD-UHFFFAOYSA-N
XLogP5.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine (CID 19856889) is 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine is CC(N)c1c(CCCN(C)C)cc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is DFAZUDCSYONVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-15(24)21-18(8-5-13-25(2)3)14-19-10-9-16-6-4-7-17-11-12-20(21)23(19)22(16)17/h4,6-7,9-12,14-15H,5,8,13,24H2,1-3H3.
What are the key properties of 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine?
3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 330.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19856889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).