N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine

C25H22N2 — CID 139928428

IUPACN-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine
SMILESCN(C)c1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C25H22N2/c1-27(2)21-12-6-17(7-13-21)16-26-23-15-11-20-9-8-18-4-3-5-19-10-14-22(23)25(20)24(18)19/h3-15,26H,16H2,1-2H3
InChIKeyLZZRZZJJZPBWNG-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.26
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine

N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine (PubChem CID 139928428) has the molecular formula C25H22N2 and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine
PubChem CID139928428
Molecular FormulaC25H22N2
Molecular Weight350.47 g/mol
Exact Mass350.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine
SMILESCN(C)c1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C25H22N2/c1-27(2)21-12-6-17(7-13-21)16-26-23-15-11-20-9-8-18-4-3-5-19-10-14-22(23)25(20)24(18)19/h3-15,26H,16H2,1-2H3
InChIKeyLZZRZZJJZPBWNG-UHFFFAOYSA-N
XLogP6.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine (CID 139928428) is N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine is CN(C)c1ccc(CNc2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine?
The InChIKey is LZZRZZJJZPBWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2/c1-27(2)21-12-6-17(7-13-21)16-26-23-15-11-20-9-8-18-4-3-5-19-10-14-22(23)25(20)24(18)19/h3-15,26H,16H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine?
N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine has a molecular weight of 350.47 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine is sourced from PubChem (CID 139928428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).