2-aminopropanoic acid;1-chlorobutane

C7H16ClNO2 — CID 174644426

IUPAC2-aminopropanoic acid;1-chlorobutane
SMILESCC(N)C(=O)O.CCCCCl
InChIInChI=1S/C4H9Cl.C3H7NO2/c1-2-3-4-5;1-2(4)3(5)6/h2-4H2,1H3;2H,4H2,1H3,(H,5,6)
InChIKeyRNCFDFALHFLMRM-UHFFFAOYSA-N
MW181.66 g/mol
LogP1.44
Rot. Bonds3

About 2-aminopropanoic acid;1-chlorobutane

2-aminopropanoic acid;1-chlorobutane (PubChem CID 174644426) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is 2-aminopropanoic acid;1-chlorobutane.

Molecular Properties

Compound Name2-aminopropanoic acid;1-chlorobutane
PubChem CID174644426
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Name2-aminopropanoic acid;1-chlorobutane
SMILESCC(N)C(=O)O.CCCCCl
InChIInChI=1S/C4H9Cl.C3H7NO2/c1-2-3-4-5;1-2(4)3(5)6/h2-4H2,1H3;2H,4H2,1H3,(H,5,6)
InChIKeyRNCFDFALHFLMRM-UHFFFAOYSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-aminopropanoic acid;decanoic acid
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(2R)-2-aminopropanoic acid
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(2S)-2-aminopropanoic acid
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(2S)-2-aminopropanoic acid
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(2S)-2-aminopropanoic acid;propane-1,1-diamine
CID 88729324
2-amino-3-phenylpropanoic acid;1-chlorobutane
CID 174528725
CID 86589108
CID 86589108
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;1-chlorobutane?
The IUPAC name of 2-aminopropanoic acid;1-chlorobutane (CID 174644426) is 2-aminopropanoic acid;1-chlorobutane.
What is the SMILES notation for 2-aminopropanoic acid;1-chlorobutane?
The canonical SMILES for 2-aminopropanoic acid;1-chlorobutane is CC(N)C(=O)O.CCCCCl.
What is the InChIKey of 2-aminopropanoic acid;1-chlorobutane?
The InChIKey is RNCFDFALHFLMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl.C3H7NO2/c1-2-3-4-5;1-2(4)3(5)6/h2-4H2,1H3;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;1-chlorobutane?
2-aminopropanoic acid;1-chlorobutane has a molecular weight of 181.66 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;1-chlorobutane is sourced from PubChem (CID 174644426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).