2-(N-amino-3-butoxyanilino)acetic acid

C12H18N2O3 — CID 19829832

IUPAC2-(N-amino-3-butoxyanilino)acetic acid
SMILESCCCCOc1cccc(N(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-2-3-7-17-11-6-4-5-10(8-11)14(13)9-12(15)16/h4-6,8H,2-3,7,9,13H2,1H3,(H,15,16)
InChIKeyQOUIRPLQWQWMAJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.63
Rot. Bonds7

About 2-(N-amino-3-butoxyanilino)acetic acid

2-(N-amino-3-butoxyanilino)acetic acid (PubChem CID 19829832) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(N-amino-3-butoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-amino-3-butoxyanilino)acetic acid
PubChem CID19829832
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(N-amino-3-butoxyanilino)acetic acid
SMILESCCCCOc1cccc(N(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-2-3-7-17-11-6-4-5-10(8-11)14(13)9-12(15)16/h4-6,8H,2-3,7,9,13H2,1H3,(H,15,16)
InChIKeyQOUIRPLQWQWMAJ-UHFFFAOYSA-N
XLogP1.63
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
CID 67847893
acetic acid;butoxybenzene
CID 162338086
2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
CID 70632027
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65056223
1-(3-butoxyphenyl)butan-2-one
CID 82161239
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
N-[3-(2-aminoethoxy)phenyl]-N-methylbutanamide
CID 28755982
2-piperidin-1-ylethyl N-(3-butoxyphenyl)-N-propylcarbamate
CID 3042507

Frequently Asked Questions

What is the IUPAC name of 2-(N-amino-3-butoxyanilino)acetic acid?
The IUPAC name of 2-(N-amino-3-butoxyanilino)acetic acid (CID 19829832) is 2-(N-amino-3-butoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-amino-3-butoxyanilino)acetic acid?
The canonical SMILES for 2-(N-amino-3-butoxyanilino)acetic acid is CCCCOc1cccc(N(N)CC(=O)O)c1.
What is the InChIKey of 2-(N-amino-3-butoxyanilino)acetic acid?
The InChIKey is QOUIRPLQWQWMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-3-7-17-11-6-4-5-10(8-11)14(13)9-12(15)16/h4-6,8H,2-3,7,9,13H2,1H3,(H,15,16).
What are the key properties of 2-(N-amino-3-butoxyanilino)acetic acid?
2-(N-amino-3-butoxyanilino)acetic acid has a molecular weight of 238.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-amino-3-butoxyanilino)acetic acid is sourced from PubChem (CID 19829832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).