4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline

C25H35N3 — CID 138547633

IUPAC4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)C1=CC=C(CN(CC2=CCCC=C2)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H35N3/c1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4/h6,8-12,14-16H,5,7,13,17-20H2,1-4H3
InChIKeyBLMHDNXHUYISAX-UHFFFAOYSA-N
MW377.58 g/mol
LogP5.00
Rot. Bonds8

About 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline

4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline (PubChem CID 138547633) has the molecular formula C25H35N3 and a molecular weight of 377.58 g/mol. Its IUPAC name is 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline
PubChem CID138547633
Molecular FormulaC25H35N3
Molecular Weight377.58 g/mol
Exact Mass377.28
IUPAC Name4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline
SMILESCN(C)C1=CC=C(CN(CC2=CCCC=C2)Cc2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C25H35N3/c1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4/h6,8-12,14-16H,5,7,13,17-20H2,1-4H3
InChIKeyBLMHDNXHUYISAX-UHFFFAOYSA-N
XLogP5.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 55.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline (CID 138547633) is 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline is CN(C)C1=CC=C(CN(CC2=CCCC=C2)Cc2ccc(N(C)C)cc2)CC1.
What is the InChIKey of 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline?
The InChIKey is BLMHDNXHUYISAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3/c1-26(2)24-14-10-22(11-15-24)19-28(18-21-8-6-5-7-9-21)20-23-12-16-25(17-13-23)27(3)4/h6,8-12,14-16H,5,7,13,17-20H2,1-4H3.
What are the key properties of 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline?
4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline has a molecular weight of 377.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclohexa-1,5-dien-1-ylmethyl-[[4-(dimethylamino)cyclohexa-1,3-dien-1-yl]methyl]amino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 138547633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).