CID 89114335

C13H18BNO2 — CID 89114335

IUPAC—
SMILES[B]c1c(C)cc(N(CCOC)C(C)=O)cc1C
InChIInChI=1S/C13H18BNO2/c1-9-7-12(8-10(2)13(9)14)15(11(3)16)5-6-17-4/h7-8H,5-6H2,1-4H3
InChIKeyPFUBEJMGIKAJBG-UHFFFAOYSA-N
MW231.10 g/mol
LogP1.10
Rot. Bonds4

About CID 89114335

CID 89114335 (PubChem CID 89114335) has the molecular formula C13H18BNO2 and a molecular weight of 231.10 g/mol.

Molecular Properties

Compound NameCID 89114335
PubChem CID89114335
Molecular FormulaC13H18BNO2
Molecular Weight231.10 g/mol
Exact Mass231.14
IUPAC Name—
SMILES[B]c1c(C)cc(N(CCOC)C(C)=O)cc1C
InChIInChI=1S/C13H18BNO2/c1-9-7-12(8-10(2)13(9)14)15(11(3)16)5-6-17-4/h7-8H,5-6H2,1-4H3
InChIKeyPFUBEJMGIKAJBG-UHFFFAOYSA-N
XLogP1.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.10
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 163872370
CID 163872370
N-(4-bromo-3,5-dimethylphenyl)-N-[2-(2-methoxyethoxy)ethyl]acetamide
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ethyl (E)-3-[4-[acetyl(2-methoxyethyl)amino]phenyl]prop-2-enoate
CID 22113148
N-(2-methoxyethyl)-N-(4-methyl-1,3-oxazol-2-yl)acetamide
CID 21323627
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
N-(3-ethyl-2-methyl-1,3-benzothiazol-3-ium-5-yl)-N-(2-methoxyethyl)acetamide iodide
CID 68877206
2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
CID 89008229
N-[2-(N-acetyl-3,4-dimethylanilino)ethyl]acetamide
CID 113057862
2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
CID 66816837
acetic acid;2-methoxy-N,N-dimethylethanamine
CID 173078438
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-(2-methoxyethyl)acetamide
CID 12987498
methyl 3-[acetyl-[2-[(2-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113061955

Frequently Asked Questions

What is the IUPAC name of CID 89114335?
The IUPAC name of CID 89114335 (CID 89114335) is not available.
What is the SMILES notation for CID 89114335?
The canonical SMILES for CID 89114335 is [B]c1c(C)cc(N(CCOC)C(C)=O)cc1C.
What is the InChIKey of CID 89114335?
The InChIKey is PFUBEJMGIKAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO2/c1-9-7-12(8-10(2)13(9)14)15(11(3)16)5-6-17-4/h7-8H,5-6H2,1-4H3.
What are the key properties of CID 89114335?
CID 89114335 has a molecular weight of 231.10 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89114335 is sourced from PubChem (CID 89114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).