4-(aminomethyl)-1-propoxyhexan-2-one

C10H21NO2 — CID 116596322

IUPAC4-(aminomethyl)-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(CC)CN
InChIInChI=1S/C10H21NO2/c1-3-5-13-8-10(12)6-9(4-2)7-11/h9H,3-8,11H2,1-2H3
InChIKeyCQMVEBSSHBBAPS-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.36
Rot. Bonds8

About 4-(aminomethyl)-1-propoxyhexan-2-one

4-(aminomethyl)-1-propoxyhexan-2-one (PubChem CID 116596322) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 4-(aminomethyl)-1-propoxyhexan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-propoxyhexan-2-one
PubChem CID116596322
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name4-(aminomethyl)-1-propoxyhexan-2-one
SMILESCCCOCC(=O)CC(CC)CN
InChIInChI=1S/C10H21NO2/c1-3-5-13-8-10(12)6-9(4-2)7-11/h9H,3-8,11H2,1-2H3
InChIKeyCQMVEBSSHBBAPS-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl (2S)-6-amino-2-methylhexanoate
CID 59070671
6-Amino-1-butoxy-4-methylhexan-2-one
CID 89258981
1-[2-(2-Aminoethoxy)ethoxy]-4-methylhexan-2-one
CID 123252218
1-Amino-5-methyl-1-propoxyhexan-2-one
CID 140983394
5-Amino-1-methoxypentan-2-one;2-methylpropane
CID 143744852
6-Amino-2-methyl-2-[3-methyl-3-[(2-methylpropan-2-yl)oxy]butoxy]hexan-3-one
CID 146534659
7-Amino-2-ethoxy-2-methylheptan-3-one
CID 146555054
1-(5-Amino-2-oxopentoxy)-3,3-dimethylbutan-2-one
CID 158123664
(3R)-1-(6-aminohexoxy)-3,5-dimethylhexan-2-one
CID 160839342
3-Methyl-1-[5-(methylamino)pentoxy]hexan-2-one
CID 169971987
1-(2-Aminoethoxy)-3-methylhexan-2-one
CID 107890211
3-Amino-1-ethoxy-4-methylhexan-2-one
CID 116552661

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-propoxyhexan-2-one?
The IUPAC name of 4-(aminomethyl)-1-propoxyhexan-2-one (CID 116596322) is 4-(aminomethyl)-1-propoxyhexan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-propoxyhexan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-propoxyhexan-2-one is CCCOCC(=O)CC(CC)CN.
What is the InChIKey of 4-(aminomethyl)-1-propoxyhexan-2-one?
The InChIKey is CQMVEBSSHBBAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-5-13-8-10(12)6-9(4-2)7-11/h9H,3-8,11H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-propoxyhexan-2-one?
4-(aminomethyl)-1-propoxyhexan-2-one has a molecular weight of 187.28 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-propoxyhexan-2-one is sourced from PubChem (CID 116596322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).