1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride

C15H21Cl3NTi- — CID 173325378

IUPAC1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride
SMILESCN(C)C(C)(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C15H18N.3ClH.Ti/c1-15(16(2)3,14-11-7-8-12-14)13-9-5-4-6-10-13;;;;/h4-7,9-11H,8H2,1-3H3;3*1H;/q-1;;;;
InChIKeyUMZHEPPLRASSCW-UHFFFAOYSA-N
MW369.57 g/mol
LogP4.42
Rot. Bonds3

About 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride

1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride (PubChem CID 173325378) has the molecular formula C15H21Cl3NTi- and a molecular weight of 369.57 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride
PubChem CID173325378
Molecular FormulaC15H21Cl3NTi-
Molecular Weight369.57 g/mol
Exact Mass368.02
IUPAC Name1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride
SMILESCN(C)C(C)(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C15H18N.3ClH.Ti/c1-15(16(2)3,14-11-7-8-12-14)13-9-5-4-6-10-13;;;;/h4-7,9-11H,8H2,1-3H3;3*1H;/q-1;;;;
InChIKeyUMZHEPPLRASSCW-UHFFFAOYSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride?
The IUPAC name of 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride (CID 173325378) is 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride is CN(C)C(C)(C1=[C-]CC=C1)c1ccccc1.Cl.Cl.Cl.[Ti].
What is the InChIKey of 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride?
The InChIKey is UMZHEPPLRASSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N.3ClH.Ti/c1-15(16(2)3,14-11-7-8-12-14)13-9-5-4-6-10-13;;;;/h4-7,9-11H,8H2,1-3H3;3*1H;/q-1;;;;.
What are the key properties of 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride?
1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride has a molecular weight of 369.57 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-yl-N,N-dimethyl-1-phenylethanamine;titanium;trihydrochloride is sourced from PubChem (CID 173325378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).