2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine

C13H18Cl2N2O3 — CID 160817773

IUPAC2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine
SMILESCCCCNCC(=O)O.ON=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO.C6H13NO2/c8-6-2-1-5(4-10-11)3-7(6)9;1-2-3-4-7-5-6(8)9/h1-4,11H;7H,2-5H2,1H3,(H,8,9)
InChIKeySFCYZWQXMKDKRZ-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.26
Rot. Bonds6

About 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine

2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine (PubChem CID 160817773) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine
PubChem CID160817773
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Name2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine
SMILESCCCCNCC(=O)O.ON=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C7H5Cl2NO.C6H13NO2/c8-6-2-1-5(4-10-11)3-7(6)9;1-2-3-4-7-5-6(8)9/h1-4,11H;7H,2-5H2,1H3,(H,8,9)
InChIKeySFCYZWQXMKDKRZ-UHFFFAOYSA-N
XLogP3.26
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine?
The IUPAC name of 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine (CID 160817773) is 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine.
What is the SMILES notation for 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine?
The canonical SMILES for 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine is CCCCNCC(=O)O.ON=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine?
The InChIKey is SFCYZWQXMKDKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO.C6H13NO2/c8-6-2-1-5(4-10-11)3-7(6)9;1-2-3-4-7-5-6(8)9/h1-4,11H;7H,2-5H2,1H3,(H,8,9).
What are the key properties of 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine?
2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine has a molecular weight of 321.20 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)acetic acid;N-[(3,4-dichlorophenyl)methylidene]hydroxylamine is sourced from PubChem (CID 160817773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).