N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)

C19H29NOTi — CID 172834259

IUPACN,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)
SMILESCN(C)CC1=CC(c2[c-]cccc2)C=C1.CO.C[C-](C)C.[Ti+2]
InChIInChI=1S/C14H16N.C4H9.CH4O.Ti/c1-15(2)11-12-8-9-14(10-12)13-6-4-3-5-7-13;1-4(2)3;1-2;/h3-6,8-10,14H,11H2,1-2H3;1-3H3;2H,1H3;/q2*-1;;+2
InChIKeyCHJZVWNANKDRPD-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.85
Rot. Bonds3

About N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)

N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+) (PubChem CID 172834259) has the molecular formula C19H29NOTi and a molecular weight of 335.31 g/mol. Its IUPAC name is N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+).

Molecular Properties

Compound NameN,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)
PubChem CID172834259
Molecular FormulaC19H29NOTi
Molecular Weight335.31 g/mol
Exact Mass335.17
IUPAC NameN,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)
SMILESCN(C)CC1=CC(c2[c-]cccc2)C=C1.CO.C[C-](C)C.[Ti+2]
InChIInChI=1S/C14H16N.C4H9.CH4O.Ti/c1-15(2)11-12-8-9-14(10-12)13-6-4-3-5-7-13;1-4(2)3;1-2;/h3-6,8-10,14H,11H2,1-2H3;1-3H3;2H,1H3;/q2*-1;;+2
InChIKeyCHJZVWNANKDRPD-UHFFFAOYSA-N
XLogP3.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)?
The IUPAC name of N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+) (CID 172834259) is N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+).
What is the SMILES notation for N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)?
The canonical SMILES for N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+) is CN(C)CC1=CC(c2[c-]cccc2)C=C1.CO.C[C-](C)C.[Ti+2].
What is the InChIKey of N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)?
The InChIKey is CHJZVWNANKDRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N.C4H9.CH4O.Ti/c1-15(2)11-12-8-9-14(10-12)13-6-4-3-5-7-13;1-4(2)3;1-2;/h3-6,8-10,14H,11H2,1-2H3;1-3H3;2H,1H3;/q2*-1;;+2.
What are the key properties of N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+)?
N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+) has a molecular weight of 335.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(3-phenylcyclopenta-1,4-dien-1-yl)methanamine;methanol;2-methylpropane;titanium(2+) is sourced from PubChem (CID 172834259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).