(4-butoxybenzoyl)-methanidylazanium

C12H17NO2 — CID 59280565

IUPAC(4-butoxybenzoyl)-methanidylazanium
SMILES[CH2-][NH2+]C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,2-4,9,13H2,1H3
InChIKeyOYYTVHJFPRWLHO-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.36
Rot. Bonds5

About (4-butoxybenzoyl)-methanidylazanium

(4-butoxybenzoyl)-methanidylazanium (PubChem CID 59280565) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4-butoxybenzoyl)-methanidylazanium.

Molecular Properties

Compound Name(4-butoxybenzoyl)-methanidylazanium
PubChem CID59280565
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4-butoxybenzoyl)-methanidylazanium
SMILES[CH2-][NH2+]C(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,2-4,9,13H2,1H3
InChIKeyOYYTVHJFPRWLHO-UHFFFAOYSA-N
XLogP1.36
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-octoxybenzenecarbothioic S-acid
CID 54199647
propyl 4-butoxybenzoate
CID 43389566
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
ethane;4-octoxybenzoic acid
CID 144740890
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-pentoxybenzohydrazide
CID 2727702
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (4-butoxybenzoyl)-methanidylazanium?
The IUPAC name of (4-butoxybenzoyl)-methanidylazanium (CID 59280565) is (4-butoxybenzoyl)-methanidylazanium.
What is the SMILES notation for (4-butoxybenzoyl)-methanidylazanium?
The canonical SMILES for (4-butoxybenzoyl)-methanidylazanium is [CH2-][NH2+]C(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of (4-butoxybenzoyl)-methanidylazanium?
The InChIKey is OYYTVHJFPRWLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,2-4,9,13H2,1H3.
What are the key properties of (4-butoxybenzoyl)-methanidylazanium?
(4-butoxybenzoyl)-methanidylazanium has a molecular weight of 207.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxybenzoyl)-methanidylazanium is sourced from PubChem (CID 59280565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).