cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate

C13H17CeCl3NO — CID 159849461

IUPACcerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate
SMILESCC(CN)c1cccc2ccccc12.O.[Ce+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C13H15N.Ce.3ClH.H2O/c1-10(9-14)12-8-4-6-11-5-2-3-7-13(11)12;;;;;/h2-8,10H,9,14H2,1H3;;3*1H;1H2/q;+3;;;;/p-3
InChIKeyNPSXYNYLQQJJBR-UHFFFAOYSA-K
MW449.76 g/mol
LogP-6.91
Rot. Bonds2

About cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate

cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate (PubChem CID 159849461) has the molecular formula C13H17CeCl3NO and a molecular weight of 449.76 g/mol. Its IUPAC name is cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate.

Molecular Properties

Compound Namecerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate
PubChem CID159849461
Molecular FormulaC13H17CeCl3NO
Molecular Weight449.76 g/mol
Exact Mass447.94
IUPAC Namecerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate
SMILESCC(CN)c1cccc2ccccc12.O.[Ce+3].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C13H15N.Ce.3ClH.H2O/c1-10(9-14)12-8-4-6-11-5-2-3-7-13(11)12;;;;;/h2-8,10H,9,14H2,1H3;;3*1H;1H2/q;+3;;;;/p-3
InChIKeyNPSXYNYLQQJJBR-UHFFFAOYSA-K
XLogP-6.91
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.76
LogP ≤ 5-6.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-naphthalen-1-ylbutane-1,2-diamine
CID 142736205
2-isoquinolin-4-ylpropan-1-amine
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2-(5-fluoronaphthalen-1-yl)propan-1-amine
CID 105455459
N-methyl-1-naphthalen-1-ylethane-1,2-diamine
CID 14340342
1-[1-(2-naphthalen-1-ylpropoxy)propan-2-yl]naphthalene
CID 69118835
1-(4-bromopentan-2-yl)naphthalene
CID 64720152
2-(2-propan-2-ylphenyl)propan-1-amine
CID 82599641
deuterium monohydride;(1R)-1-naphthalen-1-ylethanamine
CID 158157747
2-methyl-1-naphthalen-1-ylpropan-1-amine
CID 14948205
2-fluoro-2-naphthalen-1-ylethanamine
CID 112562724
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
2-(2-methoxy-3-propan-2-ylphenyl)propan-1-amine
CID 117296766

Frequently Asked Questions

What is the IUPAC name of cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate?
The IUPAC name of cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate (CID 159849461) is cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate.
What is the SMILES notation for cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate?
The canonical SMILES for cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate is CC(CN)c1cccc2ccccc12.O.[Ce+3].[Cl-].[Cl-].[Cl-].
What is the InChIKey of cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate?
The InChIKey is NPSXYNYLQQJJBR-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H15N.Ce.3ClH.H2O/c1-10(9-14)12-8-4-6-11-5-2-3-7-13(11)12;;;;;/h2-8,10H,9,14H2,1H3;;3*1H;1H2/q;+3;;;;/p-3.
What are the key properties of cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate?
cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate has a molecular weight of 449.76 g/mol, XLogP of -6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);2-naphthalen-1-ylpropan-1-amine;trichloride;hydrate is sourced from PubChem (CID 159849461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).