1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one

C13H23NO — CID 116562735

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)CC1CC2CCC1C2
InChIInChI=1S/C13H23NO/c1-2-5-14-9-13(15)8-12-7-10-3-4-11(12)6-10/h10-12,14H,2-9H2,1H3
InChIKeyNGFVOIFKUFCQMF-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.38
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one

1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one (PubChem CID 116562735) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one
PubChem CID116562735
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one
SMILESCCCNCC(=O)CC1CC2CCC1C2
InChIInChI=1S/C13H23NO/c1-2-5-14-9-13(15)8-12-7-10-3-4-11(12)6-10/h10-12,14H,2-9H2,1H3
InChIKeyNGFVOIFKUFCQMF-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.38
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

2-(2-bicyclo[2.2.1]heptanyl)-N-butylacetamide
CID 78784658
propyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 43389559
4-amino-1-(2-bicyclo[2.2.1]heptanyl)heptan-2-one
CID 116607768
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
3-amino-1-(2-bicyclo[2.2.1]heptanyl)-3-ethylpentan-2-one
CID 116592595
1-(2-bicyclo[2.2.1]heptanyl)hex-4-yn-2-one
CID 114964939
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119504552
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
ethyl 2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoate
CID 10703588
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one (CID 116562735) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one is CCCNCC(=O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one?
The InChIKey is NGFVOIFKUFCQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-5-14-9-13(15)8-12-7-10-3-4-11(12)6-10/h10-12,14H,2-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one?
1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(propylamino)propan-2-one is sourced from PubChem (CID 116562735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).