3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine

C17H32N4O4 — CID 90715144

IUPAC3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine
SMILES[H]/N=C/CCOCC(COCC/C=N/[H])(COCC/C=N/[H])COCC/C=N/[H]
InChIInChI=1S/C17H32N4O4/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h5-8,18-21H,1-4,9-16H2/b18-5+,19-6+,20-7+,21-8+
InChIKeyPRJGQSHATFOOBA-RQJUJAGHSA-N
MW356.47 g/mol
LogP2.20
Rot. Bonds20

About 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine

3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine (PubChem CID 90715144) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine.

Molecular Properties

Compound Name3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine
PubChem CID90715144
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Name3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine
SMILES[H]/N=C/CCOCC(COCC/C=N/[H])(COCC/C=N/[H])COCC/C=N/[H]
InChIInChI=1S/C17H32N4O4/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h5-8,18-21H,1-4,9-16H2/b18-5+,19-6+,20-7+,21-8+
InChIKeyPRJGQSHATFOOBA-RQJUJAGHSA-N
XLogP2.20
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-[2,2-bis(3-iminopropoxymethyl)butoxy]propan-1-imine
CID 90865749
hexane-1,6-diimine;hydrochloride
CID 175422205
6-[3-hex-5-enoxy-2,2-bis(hex-5-enoxymethyl)propoxy]hex-1-ene
CID 177402979
3-[(2S,3R,4R,5R)-2,3,4,5-tetrakis(2-cyanoethoxy)-6-(3-iminopropoxy)hexoxy]propanenitrile
CID 143800330
ethyl N-(3-iminopropoxymethylamino)carbamate
CID 45120217
3-iminopropyl prop-2-enoate
CID 152689753
2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane
CID 158951566
N-[chloro(3-iminopropoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 91416511
3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine
CID 156637660
3-iminopropoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 88915022
bis(8-iminooctoxy)methanethione
CID 174878192
4-methylheptane-1,7-diimine
CID 139852006

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine?
The IUPAC name of 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine (CID 90715144) is 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine.
What is the SMILES notation for 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine?
The canonical SMILES for 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine is [H]/N=C/CCOCC(COCC/C=N/[H])(COCC/C=N/[H])COCC/C=N/[H].
What is the InChIKey of 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine?
The InChIKey is PRJGQSHATFOOBA-RQJUJAGHSA-N. The full InChI is InChI=1S/C17H32N4O4/c18-5-1-9-22-13-17(14-23-10-2-6-19,15-24-11-3-7-20)16-25-12-4-8-21/h5-8,18-21H,1-4,9-16H2/b18-5+,19-6+,20-7+,21-8+.
What are the key properties of 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine?
3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine has a molecular weight of 356.47 g/mol, XLogP of 2.20, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-iminopropoxy)-2,2-bis(3-iminopropoxymethyl)propoxy]propan-1-imine is sourced from PubChem (CID 90715144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).