7-(hexan-2-ylamino)heptan-2-one

C13H27NO — CID 155112417

IUPAC7-(hexan-2-ylamino)heptan-2-one
SMILESCCCCC(C)NCCCCCC(C)=O
InChIInChI=1S/C13H27NO/c1-4-5-9-12(2)14-11-8-6-7-10-13(3)15/h12,14H,4-11H2,1-3H3
InChIKeyHGZRTRBAYJFDPI-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.30
Rot. Bonds10

About 7-(hexan-2-ylamino)heptan-2-one

7-(hexan-2-ylamino)heptan-2-one (PubChem CID 155112417) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 7-(hexan-2-ylamino)heptan-2-one.

Molecular Properties

Compound Name7-(hexan-2-ylamino)heptan-2-one
PubChem CID155112417
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name7-(hexan-2-ylamino)heptan-2-one
SMILESCCCCC(C)NCCCCCC(C)=O
InChIInChI=1S/C13H27NO/c1-4-5-9-12(2)14-11-8-6-7-10-13(3)15/h12,14H,4-11H2,1-3H3
InChIKeyHGZRTRBAYJFDPI-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(hexan-2-ylamino)pentanamide
CID 106234439
formaldehyde;methanol;18-(pentylamino)nonadecanoic acid
CID 145026869
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
N,N-diethyl-3-(hexan-2-ylamino)propanamide
CID 60926870
nickel;octan-2-one
CID 174810035
(4R)-4-(octylamino)pentan-1-ol
CID 98118615
N-butylundecan-2-amine
CID 90035852
N-pentan-2-ylheptan-1-amine
CID 43129169
N-(3-methylbut-3-enyl)hexan-2-amine
CID 114472228

Frequently Asked Questions

What is the IUPAC name of 7-(hexan-2-ylamino)heptan-2-one?
The IUPAC name of 7-(hexan-2-ylamino)heptan-2-one (CID 155112417) is 7-(hexan-2-ylamino)heptan-2-one.
What is the SMILES notation for 7-(hexan-2-ylamino)heptan-2-one?
The canonical SMILES for 7-(hexan-2-ylamino)heptan-2-one is CCCCC(C)NCCCCCC(C)=O.
What is the InChIKey of 7-(hexan-2-ylamino)heptan-2-one?
The InChIKey is HGZRTRBAYJFDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-5-9-12(2)14-11-8-6-7-10-13(3)15/h12,14H,4-11H2,1-3H3.
What are the key properties of 7-(hexan-2-ylamino)heptan-2-one?
7-(hexan-2-ylamino)heptan-2-one has a molecular weight of 213.36 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hexan-2-ylamino)heptan-2-one is sourced from PubChem (CID 155112417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).