(7-amino-4-iminoheptyl) propanoate

C10H20N2O2 — CID 175258076

IUPAC(7-amino-4-iminoheptyl) propanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CC
InChIInChI=1S/C10H20N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h12H,2-8,11H2,1H3/b12-9+
InChIKeyCITAWNIPXHOZDG-FMIVXFBMSA-N
MW200.28 g/mol
LogP1.48
Rot. Bonds8

About (7-amino-4-iminoheptyl) propanoate

(7-amino-4-iminoheptyl) propanoate (PubChem CID 175258076) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (7-amino-4-iminoheptyl) propanoate.

Molecular Properties

Compound Name(7-amino-4-iminoheptyl) propanoate
PubChem CID175258076
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name(7-amino-4-iminoheptyl) propanoate
SMILES[H]/N=C(\CCCN)CCCOC(=O)CC
InChIInChI=1S/C10H20N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h12H,2-8,11H2,1H3/b12-9+
InChIKeyCITAWNIPXHOZDG-FMIVXFBMSA-N
XLogP1.48
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.48
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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Related Compounds

(7-Amino-4-iminoheptyl) 2,2,3,3,3-pentafluoropropanoate
CID 174560220
(7-Amino-4-iminoheptyl) 2,2,2-trifluoroacetate
CID 174574675
4,7-Diaminoheptyl propanoate
CID 87299467
Propyl 11-amino-3-iminoundecanoate
CID 87523049
Ethyl 6-amino-2-iminohexanoate
CID 87554476
(7-Amino-4-iminoheptyl) octanoate
CID 174560179
(7-Amino-4-iminoheptyl) dodecanoate
CID 174560268
(7-Amino-4-iminoheptyl) nonanoate
CID 174560293
(7-Amino-4-iminoheptyl) butanoate
CID 174574670
(7-Amino-4-iminoheptyl) undecanoate
CID 174574674
(7-Amino-4-iminoheptyl) pentanoate
CID 174574696
(7-Amino-4-iminoheptyl) decanoate
CID 174574735

Frequently Asked Questions

What is the IUPAC name of (7-amino-4-iminoheptyl) propanoate?
The IUPAC name of (7-amino-4-iminoheptyl) propanoate (CID 175258076) is (7-amino-4-iminoheptyl) propanoate.
What is the SMILES notation for (7-amino-4-iminoheptyl) propanoate?
The canonical SMILES for (7-amino-4-iminoheptyl) propanoate is [H]/N=C(\CCCN)CCCOC(=O)CC.
What is the InChIKey of (7-amino-4-iminoheptyl) propanoate?
The InChIKey is CITAWNIPXHOZDG-FMIVXFBMSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-2-10(13)14-8-4-6-9(12)5-3-7-11/h12H,2-8,11H2,1H3/b12-9+.
What are the key properties of (7-amino-4-iminoheptyl) propanoate?
(7-amino-4-iminoheptyl) propanoate has a molecular weight of 200.28 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-4-iminoheptyl) propanoate is sourced from PubChem (CID 175258076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).