2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone

C14H29N3O — CID 43137448

IUPAC2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone
SMILESCC(C)N(CCCN)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-13(2)17(11-7-8-15)12-14(18)16-9-5-3-4-6-10-16/h13H,3-12,15H2,1-2H3
InChIKeyRNWDAVAKNAEGIH-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.45
Rot. Bonds6

About 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone

2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone (PubChem CID 43137448) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone
PubChem CID43137448
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone
SMILESCC(C)N(CCCN)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H29N3O/c1-13(2)17(11-7-8-15)12-14(18)16-9-5-3-4-6-10-16/h13H,3-12,15H2,1-2H3
InChIKeyRNWDAVAKNAEGIH-UHFFFAOYSA-N
XLogP1.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
CID 60696591
4-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]butanoic acid
CID 54925850
N-(3-aminopropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79156152
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
CID 54996516
2-[2-aminoethyl(propan-2-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 61348571
ethyl 2-[[2-(azepan-1-yl)-2-oxoethyl]-propan-2-ylamino]acetate
CID 61224895
N-(3-aminopropyl)-N-methylpiperidine-1-carboxamide
CID 79155525
2-[[3-aminopropyl(methyl)sulfamoyl]-methylamino]-1-pyrrolidin-1-ylethanone
CID 61457074
2-[3-aminopropyl(propyl)amino]-1-pyrrolidin-1-ylethanone
CID 43137313
N-(3-aminopropyl)-N-methylpyrrolidine-1-carboxamide
CID 79160813
1-[3-aminopropyl(propan-2-yl)amino]propan-2-one
CID 89029623
2-[3-aminopropyl(ethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 43137255

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone (CID 43137448) is 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone is CC(C)N(CCCN)CC(=O)N1CCCCCC1.
What is the InChIKey of 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone?
The InChIKey is RNWDAVAKNAEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-13(2)17(11-7-8-15)12-14(18)16-9-5-3-4-6-10-16/h13H,3-12,15H2,1-2H3.
What are the key properties of 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone?
2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone has a molecular weight of 255.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 43137448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).