butyl 3-(aminomethyl)-2-iminopentanoate

C10H20N2O2 — CID 174688510

IUPACbutyl 3-(aminomethyl)-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCCCC)C(CC)CN
InChIInChI=1S/C10H20N2O2/c1-3-5-6-14-10(13)9(12)8(4-2)7-11/h8,12H,3-7,11H2,1-2H3/b12-9-
InChIKeyPMYHTWNWLRUXMH-XFXZXTDPSA-N
MW200.28 g/mol
LogP1.33
Rot. Bonds7

About butyl 3-(aminomethyl)-2-iminopentanoate

butyl 3-(aminomethyl)-2-iminopentanoate (PubChem CID 174688510) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is butyl 3-(aminomethyl)-2-iminopentanoate.

Molecular Properties

Compound Namebutyl 3-(aminomethyl)-2-iminopentanoate
PubChem CID174688510
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namebutyl 3-(aminomethyl)-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OCCCC)C(CC)CN
InChIInChI=1S/C10H20N2O2/c1-3-5-6-14-10(13)9(12)8(4-2)7-11/h8,12H,3-7,11H2,1-2H3/b12-9-
InChIKeyPMYHTWNWLRUXMH-XFXZXTDPSA-N
XLogP1.33
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(aminomethyl)-2-iminopentanoate?
The IUPAC name of butyl 3-(aminomethyl)-2-iminopentanoate (CID 174688510) is butyl 3-(aminomethyl)-2-iminopentanoate.
What is the SMILES notation for butyl 3-(aminomethyl)-2-iminopentanoate?
The canonical SMILES for butyl 3-(aminomethyl)-2-iminopentanoate is [H]/N=C(\C(=O)OCCCC)C(CC)CN.
What is the InChIKey of butyl 3-(aminomethyl)-2-iminopentanoate?
The InChIKey is PMYHTWNWLRUXMH-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-3-5-6-14-10(13)9(12)8(4-2)7-11/h8,12H,3-7,11H2,1-2H3/b12-9-.
What are the key properties of butyl 3-(aminomethyl)-2-iminopentanoate?
butyl 3-(aminomethyl)-2-iminopentanoate has a molecular weight of 200.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(aminomethyl)-2-iminopentanoate is sourced from PubChem (CID 174688510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).