carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium

C16H27N2O2+ — CID 22601725

IUPACcarboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium
SMILESCCN(CC)C(C)c1cccc([N+](C)(CC)C(=O)O)c1
InChIInChI=1S/C16H26N2O2/c1-6-17(7-2)13(4)14-10-9-11-15(12-14)18(5,8-3)16(19)20/h9-13H,6-8H2,1-5H3/p+1
InChIKeyYGFMDFCUNTWZGR-UHFFFAOYSA-O
MW279.40 g/mol
LogP3.72
Rot. Bonds6

About carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium

carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium (PubChem CID 22601725) has the molecular formula C16H27N2O2+ and a molecular weight of 279.40 g/mol. Its IUPAC name is carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium.

Molecular Properties

Compound Namecarboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium
PubChem CID22601725
Molecular FormulaC16H27N2O2+
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Namecarboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium
SMILESCCN(CC)C(C)c1cccc([N+](C)(CC)C(=O)O)c1
InChIInChI=1S/C16H26N2O2/c1-6-17(7-2)13(4)14-10-9-11-15(12-14)18(5,8-3)16(19)20/h9-13H,6-8H2,1-5H3/p+1
InChIKeyYGFMDFCUNTWZGR-UHFFFAOYSA-O
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
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2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
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3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol
CID 58313590
3-[1-[3-(dimethylamino)propyl-ethylamino]ethyl]phenol
CID 103734415
N-benzyl-2-[ethyl-[1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 75878483
3-[1-[ethyl(2-methylbutyl)amino]ethyl]aniline
CID 79476910
5-[1-(diethylamino)ethyl]-2-hydroxybenzaldehyde
CID 105477801
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
3-(diethylamino)-3-(3-methylphenyl)propanoic acid
CID 64526213
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913

Frequently Asked Questions

What is the IUPAC name of carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium?
The IUPAC name of carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium (CID 22601725) is carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium.
What is the SMILES notation for carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium?
The canonical SMILES for carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium is CCN(CC)C(C)c1cccc([N+](C)(CC)C(=O)O)c1.
What is the InChIKey of carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium?
The InChIKey is YGFMDFCUNTWZGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O2/c1-6-17(7-2)13(4)14-10-9-11-15(12-14)18(5,8-3)16(19)20/h9-13H,6-8H2,1-5H3/p+1.
What are the key properties of carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium?
carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium has a molecular weight of 279.40 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[3-[1-(diethylamino)ethyl]phenyl]-ethyl-methylazanium is sourced from PubChem (CID 22601725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).