4-bromo-3-heptoxyaniline

C13H20BrNO — CID 103008551

IUPAC4-bromo-3-heptoxyaniline
SMILESCCCCCCCOc1cc(N)ccc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-5-6-9-16-13-10-11(15)7-8-12(13)14/h7-8,10H,2-6,9,15H2,1H3
InChIKeyAMOQBBQEBBEXKS-UHFFFAOYSA-N
MW286.21 g/mol
LogP4.38
Rot. Bonds7

About 4-bromo-3-heptoxyaniline

4-bromo-3-heptoxyaniline (PubChem CID 103008551) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-bromo-3-heptoxyaniline.

Molecular Properties

Compound Name4-bromo-3-heptoxyaniline
PubChem CID103008551
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name4-bromo-3-heptoxyaniline
SMILESCCCCCCCOc1cc(N)ccc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-5-6-9-16-13-10-11(15)7-8-12(13)14/h7-8,10H,2-6,9,15H2,1H3
InChIKeyAMOQBBQEBBEXKS-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(2-butoxyethoxy)aniline
CID 103009126
6-(5-amino-2-bromophenoxy)hexan-1-ol
CID 107702035
3-hexadecoxy-4-methylaniline
CID 57081496
4-bromo-3-ethoxyaniline
CID 7015503
3-hexoxy-4-iodoaniline
CID 139793985
4-dodecoxy-3-fluoroaniline
CID 63404209
3-iodo-4-octoxyaniline
CID 66093383
5-bromo-4-hexoxypyridin-2-amine
CID 153440558
3-chloro-4-nonoxyaniline
CID 43129005
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1,4-dibromo-2,5-dihexoxybenzene;1,3,5-tribromobenzene
CID 161271933
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-heptoxyaniline?
The IUPAC name of 4-bromo-3-heptoxyaniline (CID 103008551) is 4-bromo-3-heptoxyaniline.
What is the SMILES notation for 4-bromo-3-heptoxyaniline?
The canonical SMILES for 4-bromo-3-heptoxyaniline is CCCCCCCOc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-heptoxyaniline?
The InChIKey is AMOQBBQEBBEXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-2-3-4-5-6-9-16-13-10-11(15)7-8-12(13)14/h7-8,10H,2-6,9,15H2,1H3.
What are the key properties of 4-bromo-3-heptoxyaniline?
4-bromo-3-heptoxyaniline has a molecular weight of 286.21 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-heptoxyaniline is sourced from PubChem (CID 103008551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).