3-(iodoamino)propyl 2-ethyl-3-methylbutanoate

C10H20INO2 — CID 147381797

IUPAC3-(iodoamino)propyl 2-ethyl-3-methylbutanoate
SMILESCCC(C(=O)OCCCNI)C(C)C
InChIInChI=1S/C10H20INO2/c1-4-9(8(2)3)10(13)14-7-5-6-12-11/h8-9,12H,4-7H2,1-3H3
InChIKeyDLCVKBVHOUKFQR-UHFFFAOYSA-N
MW313.18 g/mol
LogP2.54
Rot. Bonds7

About 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate

3-(iodoamino)propyl 2-ethyl-3-methylbutanoate (PubChem CID 147381797) has the molecular formula C10H20INO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate.

Molecular Properties

Compound Name3-(iodoamino)propyl 2-ethyl-3-methylbutanoate
PubChem CID147381797
Molecular FormulaC10H20INO2
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Name3-(iodoamino)propyl 2-ethyl-3-methylbutanoate
SMILESCCC(C(=O)OCCCNI)C(C)C
InChIInChI=1S/C10H20INO2/c1-4-9(8(2)3)10(13)14-7-5-6-12-11/h8-9,12H,4-7H2,1-3H3
InChIKeyDLCVKBVHOUKFQR-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
[2-hydroxy-3-(iodoamino)propyl] 2-ethyl-3-methylbutanoate
CID 146745854
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
propyl 2,3-diethyl-4-oxopentanoate
CID 142730005
butyl 2-(chlorosulfonylmethyl)-3-methylbutanoate
CID 142682611
octyl 2,3-diethyl-4-oxohexanoate
CID 142729905
dibutyl 2-propan-2-yl-3-propylbutanedioate
CID 89106585
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
dibutyl 2-propan-2-ylhexadecanedioate
CID 87117361
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206

Frequently Asked Questions

What is the IUPAC name of 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate?
The IUPAC name of 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate (CID 147381797) is 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate.
What is the SMILES notation for 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate?
The canonical SMILES for 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate is CCC(C(=O)OCCCNI)C(C)C.
What is the InChIKey of 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate?
The InChIKey is DLCVKBVHOUKFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20INO2/c1-4-9(8(2)3)10(13)14-7-5-6-12-11/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate?
3-(iodoamino)propyl 2-ethyl-3-methylbutanoate has a molecular weight of 313.18 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodoamino)propyl 2-ethyl-3-methylbutanoate is sourced from PubChem (CID 147381797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).