acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine

C14H39N5O2 — CID 173170433

IUPACacetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine
SMILESCC(=O)O.CN(C)C.CN1CCCC1.N.NCCCCN
InChIInChI=1S/C5H11N.C4H12N2.C3H9N.C2H4O2.H3N/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-4(2)3;1-2(3)4;/h2-5H2,1H3;1-6H2;1-3H3;1H3,(H,3,4);1H3
InChIKeyUBZSWURJFZGAFT-UHFFFAOYSA-N
MW309.50 g/mol
LogP0.83
Rot. Bonds3

About acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine

acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine (PubChem CID 173170433) has the molecular formula C14H39N5O2 and a molecular weight of 309.50 g/mol. Its IUPAC name is acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine.

Molecular Properties

Compound Nameacetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine
PubChem CID173170433
Molecular FormulaC14H39N5O2
Molecular Weight309.50 g/mol
Exact Mass309.31
IUPAC Nameacetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine
SMILESCC(=O)O.CN(C)C.CN1CCCC1.N.NCCCCN
InChIInChI=1S/C5H11N.C4H12N2.C3H9N.C2H4O2.H3N/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-4(2)3;1-2(3)4;/h2-5H2,1H3;1-6H2;1-3H3;1H3,(H,3,4);1H3
InChIKeyUBZSWURJFZGAFT-UHFFFAOYSA-N
XLogP0.83
TPSA130.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine?
The IUPAC name of acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine (CID 173170433) is acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine.
What is the SMILES notation for acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine?
The canonical SMILES for acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine is CC(=O)O.CN(C)C.CN1CCCC1.N.NCCCCN.
What is the InChIKey of acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine?
The InChIKey is UBZSWURJFZGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H12N2.C3H9N.C2H4O2.H3N/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-4(2)3;1-2(3)4;/h2-5H2,1H3;1-6H2;1-3H3;1H3,(H,3,4);1H3.
What are the key properties of acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine?
acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine has a molecular weight of 309.50 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;butane-1,4-diamine;N,N-dimethylmethanamine;1-methylpyrrolidine is sourced from PubChem (CID 173170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).