N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine

C13H28N2O — CID 115708434

IUPACN-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCCN1CCCCCC1
InChIInChI=1S/C13H28N2O/c1-12(13(2)16-3)14-8-11-15-9-6-4-5-7-10-15/h12-14H,4-11H2,1-3H3
InChIKeyCAKOIPLSYHRKLO-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine

N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine (PubChem CID 115708434) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine
PubChem CID115708434
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine
SMILESCOC(C)C(C)NCCN1CCCCCC1
InChIInChI=1S/C13H28N2O/c1-12(13(2)16-3)14-8-11-15-9-6-4-5-7-10-15/h12-14H,4-11H2,1-3H3
InChIKeyCAKOIPLSYHRKLO-UHFFFAOYSA-N
XLogP1.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-N-(3-piperidin-1-ylpropyl)butan-2-amine
CID 115707779
N-[2-(azocan-1-yl)ethyl]propan-2-amine
CID 60841843
N-[2-(azocan-1-yl)ethyl]-1-methoxypropan-2-amine
CID 62573966
3-methoxy-N-(1-pyrrolidin-1-ylpropan-2-yl)butan-2-amine
CID 115919081
1-(2-piperidin-1-ylethylamino)ethanethiol
CID 129067667
N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181621
ethane;N-(2-pyrrolidin-1-ylethyl)pentan-3-amine
CID 142155161
N-[2-(azocan-1-yl)ethyl]-1-cyclopropylethanamine
CID 62574708
2-N-(2-pyrrolidin-1-ylethyl)propane-1,2-diamine
CID 103387444
2-(2-piperidin-1-ylethylamino)propanoic acid
CID 43467348
N-[2-(azepan-1-yl)ethyl]-1-cyclohexylethanamine
CID 61241929
N-(2-pyrrolidin-1-ylethyl)but-3-en-2-amine
CID 107906914

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine (CID 115708434) is N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine is COC(C)C(C)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine?
The InChIKey is CAKOIPLSYHRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-12(13(2)16-3)14-8-11-15-9-6-4-5-7-10-15/h12-14H,4-11H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine?
N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine has a molecular weight of 228.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-methoxybutan-2-amine is sourced from PubChem (CID 115708434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).