4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline

C23H27N3 — CID 90472468

IUPAC4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20/h3-15H,16-17,24-25H2,1-2H3
InChIKeyPSCXSRSRDCPWEW-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.58
Rot. Bonds5

About 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline

4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline (PubChem CID 90472468) has the molecular formula C23H27N3 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
PubChem CID90472468
Molecular FormulaC23H27N3
Molecular Weight345.49 g/mol
Exact Mass345.22
IUPAC Name4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccccc2)cc1
InChIInChI=1S/C23H27N3/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20/h3-15H,16-17,24-25H2,1-2H3
InChIKeyPSCXSRSRDCPWEW-UHFFFAOYSA-N
XLogP3.58
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
CID 90474785
[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
CID 90471744
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
CID 98051674
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
CID 102282703
CID 102282703
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
CID 56842951
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline (CID 90472468) is 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(=C2C=CC(CN)(CN)C=C2)c2ccccc2)cc1.
What is the InChIKey of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline?
The InChIKey is PSCXSRSRDCPWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20/h3-15H,16-17,24-25H2,1-2H3.
What are the key properties of 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline?
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline has a molecular weight of 345.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 90472468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).