[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone

C44H42N6O2 — CID 139072227

IUPAC[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone
SMILESCN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1.CN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1
InChIInChI=1S/2C22H21N3O/c2*1-25(2)19-11-8-16(9-12-19)15-24-21-14-18(10-13-20(21)23)22(26)17-6-4-3-5-7-17/h2*3-15H,23H2,1-2H3/b2*24-15+
InChIKeyZXYQZWINVXGJBA-LVPQXHAGSA-N
MW686.86 g/mol
LogP8.63
Rot. Bonds10

About [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone

[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone (PubChem CID 139072227) has the molecular formula C44H42N6O2 and a molecular weight of 686.86 g/mol. Its IUPAC name is [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone
PubChem CID139072227
Molecular FormulaC44H42N6O2
Molecular Weight686.86 g/mol
Exact Mass686.34
IUPAC Name[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone
SMILESCN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1.CN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1
InChIInChI=1S/2C22H21N3O/c2*1-25(2)19-11-8-16(9-12-19)15-24-21-14-18(10-13-20(21)23)22(26)17-6-4-3-5-7-17/h2*3-15H,23H2,1-2H3/b2*24-15+
InChIKeyZXYQZWINVXGJBA-LVPQXHAGSA-N
XLogP8.63
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone?
The IUPAC name of [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone (CID 139072227) is [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone?
The canonical SMILES for [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone is CN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1.CN(C)c1ccc(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)cc1.
What is the InChIKey of [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone?
The InChIKey is ZXYQZWINVXGJBA-LVPQXHAGSA-N. The full InChI is InChI=1S/2C22H21N3O/c2*1-25(2)19-11-8-16(9-12-19)15-24-21-14-18(10-13-20(21)23)22(26)17-6-4-3-5-7-17/h2*3-15H,23H2,1-2H3/b2*24-15+.
What are the key properties of [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone?
[4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone has a molecular weight of 686.86 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[4-(dimethylamino)phenyl]methylideneamino]phenyl]-phenylmethanone is sourced from PubChem (CID 139072227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).