1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine

C13H28N2O — CID 62989010

IUPAC1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC)CN1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-4-7-14-13(5-2)11-15-8-6-9-16-12(3)10-15/h12-14H,4-11H2,1-3H3
InChIKeyWGGJKSCSIYKULL-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.88
Rot. Bonds6

About 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine

1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine (PubChem CID 62989010) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine
PubChem CID62989010
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC)CN1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-4-7-14-13(5-2)11-15-8-6-9-16-12(3)10-15/h12-14H,4-11H2,1-3H3
InChIKeyWGGJKSCSIYKULL-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-(2-methyl-1,4-oxazepan-4-yl)-2-(propylamino)propan-1-ol
CID 64791300
3-(ethylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butan-1-ol
CID 64897757
(2R)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 130161382
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213
1-(4-ethyl-3-methylpiperazin-1-yl)-N-propylbutan-2-amine
CID 55216953
1-(4,4-dimethylazepan-1-yl)-N-propylbutan-2-amine
CID 65281081
N-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]hexan-1-amine
CID 62967255
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-N-propylcycloheptan-1-amine
CID 62973181
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930
(2R)-1,1,1-trifluoro-3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 129412710
2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-N-propylcyclopentan-1-amine
CID 62973885
1-cyclopropyl-N-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]ethanamine
CID 62967083

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine?
The IUPAC name of 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine (CID 62989010) is 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine is CCCNC(CC)CN1CCCOC(C)C1.
What is the InChIKey of 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine?
The InChIKey is WGGJKSCSIYKULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-7-14-13(5-2)11-15-8-6-9-16-12(3)10-15/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine?
1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-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 1-(2-methyl-1,4-oxazepan-4-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 62989010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).