3-propan-2-yloctan-2-imine

C11H23N — CID 123235094

IUPAC3-propan-2-yloctan-2-imine
SMILES[H]/N=C(\C)C(CCCCC)C(C)C
InChIInChI=1S/C11H23N/c1-5-6-7-8-11(9(2)3)10(4)12/h9,11-12H,5-8H2,1-4H3/b12-10+
InChIKeyCLTFYQZKDGHLSB-ZRDIBKRKSA-N
MW169.31 g/mol
LogP3.88
Rot. Bonds6

About 3-propan-2-yloctan-2-imine

3-propan-2-yloctan-2-imine (PubChem CID 123235094) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is 3-propan-2-yloctan-2-imine.

Molecular Properties

Compound Name3-propan-2-yloctan-2-imine
PubChem CID123235094
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Name3-propan-2-yloctan-2-imine
SMILES[H]/N=C(\C)C(CCCCC)C(C)C
InChIInChI=1S/C11H23N/c1-5-6-7-8-11(9(2)3)10(4)12/h9,11-12H,5-8H2,1-4H3/b12-10+
InChIKeyCLTFYQZKDGHLSB-ZRDIBKRKSA-N
XLogP3.88
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(3S)-3-methylhexan-2-imine
CID 149359557
methyl 2-propan-2-yltetradecanoate
CID 118450856
hydroxy(oxo)titanium;2-propan-2-yloctadecanoic acid
CID 87354134
propan-2-yl 2-propan-2-yldecanoate
CID 175067066
dodecan-2-yl propanimidate
CID 172567019
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
icosan-9-ol
CID 11983377
[(2S)-heptan-2-yl]azanium
CID 6999049
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
(2R)-heptan-2-ol
CID 6992611
10-hexyloctadecan-9-imine
CID 170012526

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloctan-2-imine?
The IUPAC name of 3-propan-2-yloctan-2-imine (CID 123235094) is 3-propan-2-yloctan-2-imine.
What is the SMILES notation for 3-propan-2-yloctan-2-imine?
The canonical SMILES for 3-propan-2-yloctan-2-imine is [H]/N=C(\C)C(CCCCC)C(C)C.
What is the InChIKey of 3-propan-2-yloctan-2-imine?
The InChIKey is CLTFYQZKDGHLSB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H23N/c1-5-6-7-8-11(9(2)3)10(4)12/h9,11-12H,5-8H2,1-4H3/b12-10+.
What are the key properties of 3-propan-2-yloctan-2-imine?
3-propan-2-yloctan-2-imine has a molecular weight of 169.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloctan-2-imine is sourced from PubChem (CID 123235094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).