1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone

C13H26N2O — CID 115893971

IUPAC1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone
SMILESCCCCCC(C)NC1CCN(C(C)=O)C1
InChIInChI=1S/C13H26N2O/c1-4-5-6-7-11(2)14-13-8-9-15(10-13)12(3)16/h11,13-14H,4-10H2,1-3H3
InChIKeyDTSSLUNTYQAZMP-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.17
Rot. Bonds6

About 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone

1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone (PubChem CID 115893971) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone
PubChem CID115893971
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone
SMILESCCCCCC(C)NC1CCN(C(C)=O)C1
InChIInChI=1S/C13H26N2O/c1-4-5-6-7-11(2)14-13-8-9-15(10-13)12(3)16/h11,13-14H,4-10H2,1-3H3
InChIKeyDTSSLUNTYQAZMP-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.17
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

1-[3-(2-methylpentan-3-ylamino)pyrrolidin-1-yl]ethanone
CID 115893969
1-methyl-N-nonan-2-ylpiperidin-4-amine
CID 43373312
N-(1-acetylpyrrolidin-3-yl)pentanamide
CID 110871326
1-ethyl-N-octan-2-ylpiperidin-4-amine
CID 43223034
(3S)-3-(butan-2-ylamino)pyrrolidine-1-carboxylic acid
CID 68918962
1-[(3S)-3-(2-methylpropylamino)pyrrolidin-1-yl]ethanone
CID 42553313
1-[4-(4-methylsulfanylbutan-2-ylamino)piperidin-1-yl]ethanone
CID 115639941
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
1-[4-(hexylamino)piperidin-1-yl]ethanone
CID 43222793
ethane;1-[3-(ethylamino)pyrrolidin-1-yl]ethanone
CID 143082403
N-heptan-2-ylcycloheptanamine
CID 43082272
N-heptan-2-yl-1,2-dimethylpiperidin-4-amine
CID 81301499

Frequently Asked Questions

What is the IUPAC name of 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone (CID 115893971) is 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone is CCCCCC(C)NC1CCN(C(C)=O)C1.
What is the InChIKey of 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is DTSSLUNTYQAZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-4-5-6-7-11(2)14-13-8-9-15(10-13)12(3)16/h11,13-14H,4-10H2,1-3H3.
What are the key properties of 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone?
1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 226.36 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(heptan-2-ylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 115893971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).