3-hexyl-4-iodoaniline

C12H18IN — CID 139793962

IUPAC3-hexyl-4-iodoaniline
SMILESCCCCCCc1cc(N)ccc1I
InChIInChI=1S/C12H18IN/c1-2-3-4-5-6-10-9-11(14)7-8-12(10)13/h7-9H,2-6,14H2,1H3
InChIKeyLLGLLNFPNFWQPK-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.00
Rot. Bonds5

About 3-hexyl-4-iodoaniline

3-hexyl-4-iodoaniline (PubChem CID 139793962) has the molecular formula C12H18IN and a molecular weight of 303.19 g/mol. Its IUPAC name is 3-hexyl-4-iodoaniline.

Molecular Properties

Compound Name3-hexyl-4-iodoaniline
PubChem CID139793962
Molecular FormulaC12H18IN
Molecular Weight303.19 g/mol
Exact Mass303.05
IUPAC Name3-hexyl-4-iodoaniline
SMILESCCCCCCc1cc(N)ccc1I
InChIInChI=1S/C12H18IN/c1-2-3-4-5-6-10-9-11(14)7-8-12(10)13/h7-9H,2-6,14H2,1H3
InChIKeyLLGLLNFPNFWQPK-UHFFFAOYSA-N
XLogP4.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.00
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-octylaniline
CID 70083692
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
3-methyl-4-octylaniline
CID 139523093
3-chloro-4-hexylaniline
CID 139793989
5-amino-2-nonylphenol
CID 152595596
4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
CID 22920013
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
4-amino-2-hexadecylbenzoic acid
CID 167455079
4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
CID 22919699

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4-iodoaniline?
The IUPAC name of 3-hexyl-4-iodoaniline (CID 139793962) is 3-hexyl-4-iodoaniline.
What is the SMILES notation for 3-hexyl-4-iodoaniline?
The canonical SMILES for 3-hexyl-4-iodoaniline is CCCCCCc1cc(N)ccc1I.
What is the InChIKey of 3-hexyl-4-iodoaniline?
The InChIKey is LLGLLNFPNFWQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18IN/c1-2-3-4-5-6-10-9-11(14)7-8-12(10)13/h7-9H,2-6,14H2,1H3.
What are the key properties of 3-hexyl-4-iodoaniline?
3-hexyl-4-iodoaniline has a molecular weight of 303.19 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4-iodoaniline is sourced from PubChem (CID 139793962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).