2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile

C27H23N3 — CID 54511354

IUPAC2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile
SMILESCN(C)c1ccc(CN(CC#N)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C27H23N3/c1-29(2)23-12-6-19(7-13-23)18-30(17-16-28)25-15-11-22-9-8-20-4-3-5-21-10-14-24(25)27(22)26(20)21/h3-15H,17-18H2,1-2H3
InChIKeyYJISGAZDMKMPIL-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.18
Rot. Bonds5

About 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile

2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile (PubChem CID 54511354) has the molecular formula C27H23N3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile
PubChem CID54511354
Molecular FormulaC27H23N3
Molecular Weight389.50 g/mol
Exact Mass389.19
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile
SMILESCN(C)c1ccc(CN(CC#N)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C27H23N3/c1-29(2)23-12-6-19(7-13-23)18-30(17-16-28)25-15-11-22-9-8-20-4-3-5-21-10-14-24(25)27(22)26(20)21/h3-15H,17-18H2,1-2H3
InChIKeyYJISGAZDMKMPIL-UHFFFAOYSA-N
XLogP6.18
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

acetonitrile;N,N-dimethylaniline;pyrene
CID 160703197
N,N-bis(4-ethylphenyl)pyren-1-amine
CID 15279343
N-[[4-(dimethylamino)phenyl]methyl]pyren-1-amine
CID 139928428
N,N-dipentylpyren-1-amine
CID 87211130
1-N,1-N,6-N,6-N-tetramethylpyrene-1,6-diamine
CID 11369728
N-[4-(4-phenylphenyl)phenyl]-N-(4-propylphenyl)pyren-1-amine
CID 59836976
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-N-[4-[4-(dimethylamino)-N-naphthalen-1-ylanilino]phenyl]-1-N,1-N-dimethyl-4-N-naphthalen-1-ylbenzene-1,4-diamine
CID 59806587
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
N,N,1-trimethylnaphthalen-2-amine;hydrochloride
CID 174570104
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile (CID 54511354) is 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile is CN(C)c1ccc(CN(CC#N)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile?
The InChIKey is YJISGAZDMKMPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3/c1-29(2)23-12-6-19(7-13-23)18-30(17-16-28)25-15-11-22-9-8-20-4-3-5-21-10-14-24(25)27(22)26(20)21/h3-15H,17-18H2,1-2H3.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile?
2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile has a molecular weight of 389.50 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl-pyren-1-ylamino]acetonitrile is sourced from PubChem (CID 54511354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).