ethyl 7-amino-7-(3-aminopropylamino)heptanoate

C12H27N3O2 — CID 88634867

IUPACethyl 7-amino-7-(3-aminopropylamino)heptanoate
SMILESCCOC(=O)CCCCCC(N)NCCCN
InChIInChI=1S/C12H27N3O2/c1-2-17-12(16)8-5-3-4-7-11(14)15-10-6-9-13/h11,15H,2-10,13-14H2,1H3
InChIKeyHYIUEPIAGVQVJC-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.72
Rot. Bonds11

About ethyl 7-amino-7-(3-aminopropylamino)heptanoate

ethyl 7-amino-7-(3-aminopropylamino)heptanoate (PubChem CID 88634867) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is ethyl 7-amino-7-(3-aminopropylamino)heptanoate.

Molecular Properties

Compound Nameethyl 7-amino-7-(3-aminopropylamino)heptanoate
PubChem CID88634867
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Nameethyl 7-amino-7-(3-aminopropylamino)heptanoate
SMILESCCOC(=O)CCCCCC(N)NCCCN
InChIInChI=1S/C12H27N3O2/c1-2-17-12(16)8-5-3-4-7-11(14)15-10-6-9-13/h11,15H,2-10,13-14H2,1H3
InChIKeyHYIUEPIAGVQVJC-UHFFFAOYSA-N
XLogP0.72
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
diethyl icosanedioate
CID 5058538
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
diethyl hexanedioate
CID 160747628
ethyl 8,8-dichlorooctanoate
CID 141168236
(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid
CID 121395511
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
diethyl 2-methyltridecanedioate
CID 87116359
diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-7-(3-aminopropylamino)heptanoate?
The IUPAC name of ethyl 7-amino-7-(3-aminopropylamino)heptanoate (CID 88634867) is ethyl 7-amino-7-(3-aminopropylamino)heptanoate.
What is the SMILES notation for ethyl 7-amino-7-(3-aminopropylamino)heptanoate?
The canonical SMILES for ethyl 7-amino-7-(3-aminopropylamino)heptanoate is CCOC(=O)CCCCCC(N)NCCCN.
What is the InChIKey of ethyl 7-amino-7-(3-aminopropylamino)heptanoate?
The InChIKey is HYIUEPIAGVQVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-2-17-12(16)8-5-3-4-7-11(14)15-10-6-9-13/h11,15H,2-10,13-14H2,1H3.
What are the key properties of ethyl 7-amino-7-(3-aminopropylamino)heptanoate?
ethyl 7-amino-7-(3-aminopropylamino)heptanoate has a molecular weight of 245.37 g/mol, XLogP of 0.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-7-(3-aminopropylamino)heptanoate is sourced from PubChem (CID 88634867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).