4-bromo-3-methyl-2-pentylaniline

C12H18BrN — CID 70568327

IUPAC4-bromo-3-methyl-2-pentylaniline
SMILESCCCCCc1c(N)ccc(Br)c1C
InChIInChI=1S/C12H18BrN/c1-3-4-5-6-10-9(2)11(13)7-8-12(10)14/h7-8H,3-6,14H2,1-2H3
InChIKeyUDHRCOCJUAAPHU-UHFFFAOYSA-N
MW256.19 g/mol
LogP4.07
Rot. Bonds4

About 4-bromo-3-methyl-2-pentylaniline

4-bromo-3-methyl-2-pentylaniline (PubChem CID 70568327) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-pentylaniline.

Molecular Properties

Compound Name4-bromo-3-methyl-2-pentylaniline
PubChem CID70568327
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name4-bromo-3-methyl-2-pentylaniline
SMILESCCCCCc1c(N)ccc(Br)c1C
InChIInChI=1S/C12H18BrN/c1-3-4-5-6-10-9(2)11(13)7-8-12(10)14/h7-8H,3-6,14H2,1-2H3
InChIKeyUDHRCOCJUAAPHU-UHFFFAOYSA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

2,3-dihexylbenzene-1,4-diamine
CID 18324632
2,4-dihexyl-3-methylaniline
CID 174875923
2,4-dimethyl-3-pentylaniline
CID 68571869
2-decylbenzene-1,3-diamine
CID 141061522
1-bromo-3,4-dimethyl-2-octylbenzene
CID 174984936
2-butyl-4-methoxy-3-methylaniline
CID 134964054
3-amino-2-decylphenol
CID 70595254
4-fluoro-3-pentylbenzene-1,2-diamine
CID 66930645
4-heptyl-2-methylaniline
CID 23348805
2,3-di(icosyl)bicyclo[2.2.0]hexa-1(4),2,5-triene
CID 175202039
2-bromo-5-butylaniline
CID 130156190
10-octylanthracen-9-amine
CID 87887624

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-2-pentylaniline?
The IUPAC name of 4-bromo-3-methyl-2-pentylaniline (CID 70568327) is 4-bromo-3-methyl-2-pentylaniline.
What is the SMILES notation for 4-bromo-3-methyl-2-pentylaniline?
The canonical SMILES for 4-bromo-3-methyl-2-pentylaniline is CCCCCc1c(N)ccc(Br)c1C.
What is the InChIKey of 4-bromo-3-methyl-2-pentylaniline?
The InChIKey is UDHRCOCJUAAPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-3-4-5-6-10-9(2)11(13)7-8-12(10)14/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-bromo-3-methyl-2-pentylaniline?
4-bromo-3-methyl-2-pentylaniline has a molecular weight of 256.19 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-pentylaniline is sourced from PubChem (CID 70568327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).