2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one

C17H32N2O2 — CID 65052541

IUPAC2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one
SMILESCC1CCCC(CN)(OC(C)C(=O)N2CCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-14-8-7-9-17(12-14,13-18)21-15(2)16(20)19-10-5-3-4-6-11-19/h14-15H,3-13,18H2,1-2H3
InChIKeyPUMDVDYMHLBTFX-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.70
Rot. Bonds4

About 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one

2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one (PubChem CID 65052541) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one
PubChem CID65052541
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one
SMILESCC1CCCC(CN)(OC(C)C(=O)N2CCCCCC2)C1
InChIInChI=1S/C17H32N2O2/c1-14-8-7-9-17(12-14,13-18)21-15(2)16(20)19-10-5-3-4-6-11-19/h14-15H,3-13,18H2,1-2H3
InChIKeyPUMDVDYMHLBTFX-UHFFFAOYSA-N
XLogP2.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]oxy-1-piperidin-1-ylpropan-1-one
CID 65050882
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65052436
2-[1-(aminomethyl)-4-ethylcyclohexyl]oxy-1-piperidin-1-ylpropan-1-one
CID 65052797
2-[3-(aminomethyl)oxan-3-yl]oxy-1-piperidin-1-ylpropan-1-one
CID 65051935
2-[1-(aminomethyl)-4-propylcyclohexyl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65052853
2-[3-(aminomethyl)oxan-3-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 65051407
2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-N-butylpropanamide
CID 65052926
2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-N-(2-methylbutan-2-yl)propanamide
CID 65052494
2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-morpholin-4-ylethanone
CID 65052834
(1-methoxy-3-methylcyclohexyl)methanamine
CID 15495984
ethyl 2-[1-(aminomethyl)-4-methylcyclohexyl]oxypropanoate
CID 65050515
1-[1-(aminomethyl)-3-methylcyclohexyl]oxy-3-propan-2-yloxypropan-2-ol
CID 65052736

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one (CID 65052541) is 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one is CC1CCCC(CN)(OC(C)C(=O)N2CCCCCC2)C1.
What is the InChIKey of 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one?
The InChIKey is PUMDVDYMHLBTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-14-8-7-9-17(12-14,13-18)21-15(2)16(20)19-10-5-3-4-6-11-19/h14-15H,3-13,18H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one?
2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one has a molecular weight of 296.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-3-methylcyclohexyl]oxy-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 65052541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).