N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine

C15H29N3 — CID 130199244

IUPACN-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine
SMILESCCC(C)C1=CC=C(NC(N(C)C)N(C)C)CC1
InChIInChI=1S/C15H29N3/c1-7-12(2)13-8-10-14(11-9-13)16-15(17(3)4)18(5)6/h8,10,12,15-16H,7,9,11H2,1-6H3
InChIKeyRYVXTURLOUYVLT-UHFFFAOYSA-N
MW251.42 g/mol
LogP2.63
Rot. Bonds6

About N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine

N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine (PubChem CID 130199244) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine.

Molecular Properties

Compound NameN-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine
PubChem CID130199244
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC NameN-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine
SMILESCCC(C)C1=CC=C(NC(N(C)C)N(C)C)CC1
InChIInChI=1S/C15H29N3/c1-7-12(2)13-8-10-14(11-9-13)16-15(17(3)4)18(5)6/h8,10,12,15-16H,7,9,11H2,1-6H3
InChIKeyRYVXTURLOUYVLT-UHFFFAOYSA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine?
The IUPAC name of N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine (CID 130199244) is N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine.
What is the SMILES notation for N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine?
The canonical SMILES for N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine is CCC(C)C1=CC=C(NC(N(C)C)N(C)C)CC1.
What is the InChIKey of N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine?
The InChIKey is RYVXTURLOUYVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3/c1-7-12(2)13-8-10-14(11-9-13)16-15(17(3)4)18(5)6/h8,10,12,15-16H,7,9,11H2,1-6H3.
What are the key properties of N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine?
N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine has a molecular weight of 251.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylcyclohexa-1,3-dien-1-yl)-N',N',N",N"-tetramethylmethanetriamine is sourced from PubChem (CID 130199244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).