1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline

C25H35BrN2O4 — CID 157464341

IUPAC1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline
SMILESCC(C)CCON=O.CC1(Oc2ccc(Br)cc2)CC1.CC1(Oc2ccc(N)cc2)CC1
InChIInChI=1S/C10H11BrO.C10H13NO.C5H11NO2/c2*1-10(6-7-10)12-9-4-2-8(11)3-5-9;1-5(2)3-4-8-6-7/h2-5H,6-7H2,1H3;2-5H,6-7,11H2,1H3;5H,3-4H2,1-2H3
InChIKeyBUHIOEBCFLBYLC-UHFFFAOYSA-N
MW507.47 g/mol
LogP7.31
Rot. Bonds8

About 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline

1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline (PubChem CID 157464341) has the molecular formula C25H35BrN2O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline.

Molecular Properties

Compound Name1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline
PubChem CID157464341
Molecular FormulaC25H35BrN2O4
Molecular Weight507.47 g/mol
Exact Mass506.18
IUPAC Name1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline
SMILESCC(C)CCON=O.CC1(Oc2ccc(Br)cc2)CC1.CC1(Oc2ccc(N)cc2)CC1
InChIInChI=1S/C10H11BrO.C10H13NO.C5H11NO2/c2*1-10(6-7-10)12-9-4-2-8(11)3-5-9;1-5(2)3-4-8-6-7/h2-5H,6-7H2,1H3;2-5H,6-7,11H2,1H3;5H,3-4H2,1-2H3
InChIKeyBUHIOEBCFLBYLC-UHFFFAOYSA-N
XLogP7.31
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline?
The IUPAC name of 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline (CID 157464341) is 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline.
What is the SMILES notation for 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline?
The canonical SMILES for 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline is CC(C)CCON=O.CC1(Oc2ccc(Br)cc2)CC1.CC1(Oc2ccc(N)cc2)CC1.
What is the InChIKey of 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline?
The InChIKey is BUHIOEBCFLBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO.C10H13NO.C5H11NO2/c2*1-10(6-7-10)12-9-4-2-8(11)3-5-9;1-5(2)3-4-8-6-7/h2-5H,6-7H2,1H3;2-5H,6-7,11H2,1H3;5H,3-4H2,1-2H3.
What are the key properties of 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline?
1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline has a molecular weight of 507.47 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-methylcyclopropyl)oxybenzene;3-methylbutyl nitrite;4-(1-methylcyclopropyl)oxyaniline is sourced from PubChem (CID 157464341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).