4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane

C14H27NO — CID 176594264

IUPAC4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC(C)CCC1(CN2CCCOCC2)CC1
InChIInChI=1S/C14H27NO/c1-13(2)4-5-14(6-7-14)12-15-8-3-10-16-11-9-15/h13H,3-12H2,1-2H3
InChIKeyDNXROWVCPHZLGK-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.93
Rot. Bonds5

About 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane

4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane (PubChem CID 176594264) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
PubChem CID176594264
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
SMILESCC(C)CCC1(CN2CCCOCC2)CC1
InChIInChI=1S/C14H27NO/c1-13(2)4-5-14(6-7-14)12-15-8-3-10-16-11-9-15/h13H,3-12H2,1-2H3
InChIKeyDNXROWVCPHZLGK-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-propylpiperidin-4-yl)methyl]-1,4-oxazepane
CID 63129768
4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
CID 65002858
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
2-methyl-N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]propan-1-amine
CID 55243009
N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]propan-2-amine
CID 63740811
6,6-difluoro-3-[[1-(3-methylbutyl)cyclopropyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 178037636
4-[(2-methylpiperidin-2-yl)methyl]-1,4-oxazepane
CID 104595033
N-ethyl-4-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987293
4-[(2-propylpyrrolidin-2-yl)methyl]-1,4-oxazepane
CID 106976397
1-(morpholin-4-ylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 146476199
4-(3-methylbutyl)oxepan-4-amine
CID 65077222

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane (CID 176594264) is 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane is CC(C)CCC1(CN2CCCOCC2)CC1.
What is the InChIKey of 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane?
The InChIKey is DNXROWVCPHZLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-13(2)4-5-14(6-7-14)12-15-8-3-10-16-11-9-15/h13H,3-12H2,1-2H3.
What are the key properties of 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane?
4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane has a molecular weight of 225.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 176594264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).