3-bromo-N-octylaniline

C14H22BrN — CID 43129310

IUPAC3-bromo-N-octylaniline
SMILESCCCCCCCCNc1cccc(Br)c1
InChIInChI=1S/C14H22BrN/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14/h8-10,12,16H,2-7,11H2,1H3
InChIKeyUNCBRYPNACHVPQ-UHFFFAOYSA-N
MW284.24 g/mol
LogP5.22
Rot. Bonds8

About 3-bromo-N-octylaniline

3-bromo-N-octylaniline (PubChem CID 43129310) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-bromo-N-octylaniline.

Molecular Properties

Compound Name3-bromo-N-octylaniline
PubChem CID43129310
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name3-bromo-N-octylaniline
SMILESCCCCCCCCNc1cccc(Br)c1
InChIInChI=1S/C14H22BrN/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14/h8-10,12,16H,2-7,11H2,1H3
InChIKeyUNCBRYPNACHVPQ-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-N-octadecylbenzene-1,3-diamine
CID 154090035
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-hexyl-3-methoxyaniline
CID 15500485
N-nonadecylaniline
CID 54509054
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
N-dodecyl-3-methylsulfanylaniline
CID 63489797
3-bromo-N-dodecyl-4-fluoroaniline
CID 104777613
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-octylaniline?
The IUPAC name of 3-bromo-N-octylaniline (CID 43129310) is 3-bromo-N-octylaniline.
What is the SMILES notation for 3-bromo-N-octylaniline?
The canonical SMILES for 3-bromo-N-octylaniline is CCCCCCCCNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-octylaniline?
The InChIKey is UNCBRYPNACHVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-2-3-4-5-6-7-11-16-14-10-8-9-13(15)12-14/h8-10,12,16H,2-7,11H2,1H3.
What are the key properties of 3-bromo-N-octylaniline?
3-bromo-N-octylaniline has a molecular weight of 284.24 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-octylaniline is sourced from PubChem (CID 43129310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).