3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine

C13H28N2O — CID 62974621

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)14-7-6-12(3)15-8-5-9-16-13(4)10-15/h11-14H,5-10H2,1-4H3
InChIKeyBIDHEDPETOPESS-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.87
Rot. Bonds5

About 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine

3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 62974621) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine
PubChem CID62974621
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCC(C)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)14-7-6-12(3)15-8-5-9-16-13(4)10-15/h11-14H,5-10H2,1-4H3
InChIKeyBIDHEDPETOPESS-UHFFFAOYSA-N
XLogP1.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylmorpholin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62439294
N-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-2-amine
CID 64708050
3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
CID 62988698
N-[3-(2-methylmorpholin-4-yl)butyl]cyclopropanamine
CID 62439473
3-(azocan-1-yl)-N-propan-2-ylbutan-1-amine
CID 62418445
2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)pentanenitrile
CID 64727317
2-(ethylamino)-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-1-ol
CID 64789711
methyl 2-(2-methyl-1,4-oxazepan-4-yl)propanoate
CID 62972695
3-(3-ethyl-4-methylpiperazin-1-yl)-N-propan-2-ylbutan-1-amine
CID 63619642
N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
CID 81019358
4-(2-methylmorpholin-4-yl)-N-(2-methylpropyl)pentan-1-amine
CID 55070458
N-[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butyl]cyclopropanamine
CID 79409708

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine (CID 62974621) is 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCC(C)N1CCCOC(C)C1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is BIDHEDPETOPESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)14-7-6-12(3)15-8-5-9-16-13(4)10-15/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine?
3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 228.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 62974621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).