3-chloro-4-hexylaniline

C12H18ClN — CID 139793989

IUPAC3-chloro-4-hexylaniline
SMILESCCCCCCc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClN/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13/h7-9H,2-6,14H2,1H3
InChIKeyJIEMCYLDXOWEMA-UHFFFAOYSA-N
MW211.74 g/mol
LogP4.05
Rot. Bonds5

About 3-chloro-4-hexylaniline

3-chloro-4-hexylaniline (PubChem CID 139793989) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 3-chloro-4-hexylaniline.

Molecular Properties

Compound Name3-chloro-4-hexylaniline
PubChem CID139793989
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name3-chloro-4-hexylaniline
SMILESCCCCCCc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClN/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13/h7-9H,2-6,14H2,1H3
InChIKeyJIEMCYLDXOWEMA-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 54.05
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

3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
3-methyl-4-octylaniline
CID 139523093
5-amino-2-nonylphenol
CID 152595596
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
4-fluoro-3-octylaniline
CID 70083692
3-hexyl-4-iodoaniline
CID 139793962
5-chloro-2-dodecylaniline
CID 139793979
4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
CID 22919699
4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
CID 22920378
4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
CID 22919837
4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
CID 22920005
4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
CID 22919135

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-hexylaniline?
The IUPAC name of 3-chloro-4-hexylaniline (CID 139793989) is 3-chloro-4-hexylaniline.
What is the SMILES notation for 3-chloro-4-hexylaniline?
The canonical SMILES for 3-chloro-4-hexylaniline is CCCCCCc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-hexylaniline?
The InChIKey is JIEMCYLDXOWEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-2-3-4-5-6-10-7-8-11(14)9-12(10)13/h7-9H,2-6,14H2,1H3.
What are the key properties of 3-chloro-4-hexylaniline?
3-chloro-4-hexylaniline has a molecular weight of 211.74 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-hexylaniline is sourced from PubChem (CID 139793989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).