1-(4-butoxy-2-methylphenyl)-1,4-diazepane

C16H26N2O — CID 83134110

IUPAC1-(4-butoxy-2-methylphenyl)-1,4-diazepane
SMILESCCCCOc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyMXBNARWSDXPCEN-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.97
Rot. Bonds5

About 1-(4-butoxy-2-methylphenyl)-1,4-diazepane

1-(4-butoxy-2-methylphenyl)-1,4-diazepane (PubChem CID 83134110) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(4-butoxy-2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-butoxy-2-methylphenyl)-1,4-diazepane
PubChem CID83134110
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(4-butoxy-2-methylphenyl)-1,4-diazepane
SMILESCCCCOc1ccc(N2CCCNCC2)c(C)c1
InChIInChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3
InChIKeyMXBNARWSDXPCEN-UHFFFAOYSA-N
XLogP2.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methoxypropoxy)-2-methylphenyl]piperazine
CID 83134815
1-(4-butan-2-yloxy-2-methylphenyl)-1,4-diazepane
CID 83135207
1-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]-1,4-diazepane
CID 83137987
1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
CID 65201837
1-[2-methyl-4-(oxan-4-yloxy)phenyl]-1,4-diazepane
CID 83137989
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-(5-butoxy-3-pyridinyl)-1,5-diazocane
CID 11494630
1-[2-fluoro-4-(2-methylpentoxy)phenyl]-1,4-diazepane
CID 65202311
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
1-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]piperazine
CID 83137838
1-(5-butoxy-3-pyridinyl)piperazine
CID 22478494
1-[2-methoxy-4-(2-methoxyethoxy)phenyl]piperazine;hydrochloride
CID 156693635

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane (CID 83134110) is 1-(4-butoxy-2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane is CCCCOc1ccc(N2CCCNCC2)c(C)c1.
What is the InChIKey of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
The InChIKey is MXBNARWSDXPCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-4-12-19-15-6-7-16(14(2)13-15)18-10-5-8-17-9-11-18/h6-7,13,17H,3-5,8-12H2,1-2H3.
What are the key properties of 1-(4-butoxy-2-methylphenyl)-1,4-diazepane?
1-(4-butoxy-2-methylphenyl)-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 83134110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).