1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane

C16H26N2O — CID 83135207

IUPAC1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane
SMILESCCC(C)Oc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-4-14(3)19-15-6-7-16(13(2)12-15)18-10-5-8-17-9-11-18/h6-7,12,14,17H,4-5,8-11H2,1-3H3
InChIKeyZUVYAYKQRMOBBR-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.97
Rot. Bonds4

About 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane

1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane (PubChem CID 83135207) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane
PubChem CID83135207
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane
SMILESCCC(C)Oc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-4-14(3)19-15-6-7-16(13(2)12-15)18-10-5-8-17-9-11-18/h6-7,12,14,17H,4-5,8-11H2,1-3H3
InChIKeyZUVYAYKQRMOBBR-UHFFFAOYSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxy-2-methylphenyl)-1,4-diazepane
CID 83134110
1-[2-methyl-4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 83137989
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
CID 107885904
1-[4-(3-methoxypropoxy)-2-methylphenyl]piperazine
CID 83134815
1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
CID 65202311
1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
CID 65201837
1-[4-(1-fluoroethyl)-2-methylphenyl]piperazine
CID 115033526
N-[[4-(1,4-diazepan-1-yl)-3-ethoxyphenyl]methyl]butan-2-amine
CID 84749774
1-(3-butan-2-yloxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64949965
1-[2-(2-methylbutoxy)phenyl]-1,4-diazepane
CID 55037049

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane (CID 83135207) is 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane is CCC(C)Oc1ccc(N2CCCNCC2)c(C)c1.
What is the InChIKey of 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane?
The InChIKey is ZUVYAYKQRMOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-14(3)19-15-6-7-16(13(2)12-15)18-10-5-8-17-9-11-18/h6-7,12,14,17H,4-5,8-11H2,1-3H3.
What are the key properties of 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane?
1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 83135207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).