1,7-bis(propan-2-ylamino)heptan-2-one

C13H28N2O — CID 87627017

IUPAC1,7-bis(propan-2-ylamino)heptan-2-one
SMILESCC(C)NCCCCCC(=O)CNC(C)C
InChIInChI=1S/C13H28N2O/c1-11(2)14-9-7-5-6-8-13(16)10-15-12(3)4/h11-12,14-15H,5-10H2,1-4H3
InChIKeyAHQXNMCAADMLRB-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.11
Rot. Bonds10

About 1,7-bis(propan-2-ylamino)heptan-2-one

1,7-bis(propan-2-ylamino)heptan-2-one (PubChem CID 87627017) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,7-bis(propan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name1,7-bis(propan-2-ylamino)heptan-2-one
PubChem CID87627017
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,7-bis(propan-2-ylamino)heptan-2-one
SMILESCC(C)NCCCCCC(=O)CNC(C)C
InChIInChI=1S/C13H28N2O/c1-11(2)14-9-7-5-6-8-13(16)10-15-12(3)4/h11-12,14-15H,5-10H2,1-4H3
InChIKeyAHQXNMCAADMLRB-UHFFFAOYSA-N
XLogP2.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(8-oxodecyl)-2-(propan-2-ylamino)acetamide
CID 156798496
ethane;molecular hydrogen;7-(propan-2-ylamino)heptan-2-one
CID 155740570
3-[[2-oxo-3-(propan-2-ylamino)propyl]amino]-7-(propan-2-ylamino)heptan-2-one
CID 157112180
12-methyl-11-methylidene-N-propan-2-yltridecan-1-amine
CID 138727244
octadecanoic acid;N-propan-2-ylpentadecan-1-amine
CID 174971030
1-methoxy-5-(propan-2-ylamino)pentan-2-one
CID 116558145
1-(propan-2-ylamino)heptan-3-one
CID 116556374
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
7-(propan-2-ylamino)hept-1-en-4-one
CID 116558076
N-(2-methylpropyl)-5-(propan-2-ylamino)pentanamide
CID 146802070
1-[1-(2-methylpropyl)azetidin-3-yl]-7-(propan-2-ylamino)heptan-2-one
CID 165072868

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(propan-2-ylamino)heptan-2-one?
The IUPAC name of 1,7-bis(propan-2-ylamino)heptan-2-one (CID 87627017) is 1,7-bis(propan-2-ylamino)heptan-2-one.
What is the SMILES notation for 1,7-bis(propan-2-ylamino)heptan-2-one?
The canonical SMILES for 1,7-bis(propan-2-ylamino)heptan-2-one is CC(C)NCCCCCC(=O)CNC(C)C.
What is the InChIKey of 1,7-bis(propan-2-ylamino)heptan-2-one?
The InChIKey is AHQXNMCAADMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)14-9-7-5-6-8-13(16)10-15-12(3)4/h11-12,14-15H,5-10H2,1-4H3.
What are the key properties of 1,7-bis(propan-2-ylamino)heptan-2-one?
1,7-bis(propan-2-ylamino)heptan-2-one has a molecular weight of 228.38 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(propan-2-ylamino)heptan-2-one is sourced from PubChem (CID 87627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).