2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid

C16H26N2O2 — CID 84750225

IUPAC2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
SMILESCCN(CC)CCCNC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C16H26N2O2/c1-4-18(5-2)11-7-10-17-15(16(19)20)14-9-6-8-13(3)12-14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3,(H,19,20)
InChIKeyKSWOYYMXFBTMFP-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.44
Rot. Bonds9

About 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid

2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid (PubChem CID 84750225) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
PubChem CID84750225
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid
SMILESCCN(CC)CCCNC(C(=O)O)c1cccc(C)c1
InChIInChI=1S/C16H26N2O2/c1-4-18(5-2)11-7-10-17-15(16(19)20)14-9-6-8-13(3)12-14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3,(H,19,20)
InChIKeyKSWOYYMXFBTMFP-UHFFFAOYSA-N
XLogP2.44
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-(3,4-dichlorophenyl)-2-[2-(diethylamino)ethylamino]acetic acid
CID 60994785
N-[3-(diethylamino)propyl]-2-(3-methylphenyl)acetamide
CID 127120142
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-[2-(diethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]acetic acid
CID 84748929
2-(furan-2-ylmethylamino)-2-(3-methylphenyl)acetic acid
CID 84750176
N,N-diethyl-3-hydrazinyl-3-(3-methylphenyl)propan-1-amine
CID 105244054
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetic acid
CID 60993501

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid (CID 84750225) is 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid is CCN(CC)CCCNC(C(=O)O)c1cccc(C)c1.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid?
The InChIKey is KSWOYYMXFBTMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-18(5-2)11-7-10-17-15(16(19)20)14-9-6-8-13(3)12-14/h6,8-9,12,15,17H,4-5,7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid?
2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid has a molecular weight of 278.40 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 84750225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).