butyl 3-(butylaminomethylamino)propanoate

C12H26N2O2 — CID 18739971

IUPACbutyl 3-(butylaminomethylamino)propanoate
SMILESCCCCNCNCCC(=O)OCCCC
InChIInChI=1S/C12H26N2O2/c1-3-5-8-13-11-14-9-7-12(15)16-10-6-4-2/h13-14H,3-11H2,1-2H3
InChIKeyYVEKFQXMENZSOP-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.66
Rot. Bonds11

About butyl 3-(butylaminomethylamino)propanoate

butyl 3-(butylaminomethylamino)propanoate (PubChem CID 18739971) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is butyl 3-(butylaminomethylamino)propanoate.

Molecular Properties

Compound Namebutyl 3-(butylaminomethylamino)propanoate
PubChem CID18739971
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Namebutyl 3-(butylaminomethylamino)propanoate
SMILESCCCCNCNCCC(=O)OCCCC
InChIInChI=1S/C12H26N2O2/c1-3-5-8-13-11-14-9-7-12(15)16-10-6-4-2/h13-14H,3-11H2,1-2H3
InChIKeyYVEKFQXMENZSOP-UHFFFAOYSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(butylaminomethylamino)propanoate?
The IUPAC name of butyl 3-(butylaminomethylamino)propanoate (CID 18739971) is butyl 3-(butylaminomethylamino)propanoate.
What is the SMILES notation for butyl 3-(butylaminomethylamino)propanoate?
The canonical SMILES for butyl 3-(butylaminomethylamino)propanoate is CCCCNCNCCC(=O)OCCCC.
What is the InChIKey of butyl 3-(butylaminomethylamino)propanoate?
The InChIKey is YVEKFQXMENZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-3-5-8-13-11-14-9-7-12(15)16-10-6-4-2/h13-14H,3-11H2,1-2H3.
What are the key properties of butyl 3-(butylaminomethylamino)propanoate?
butyl 3-(butylaminomethylamino)propanoate has a molecular weight of 230.35 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(butylaminomethylamino)propanoate is sourced from PubChem (CID 18739971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).