4-[2-(octylamino)ethyl]aniline

C16H28N2 — CID 113337418

IUPAC4-[2-(octylamino)ethyl]aniline
SMILESCCCCCCCCNCCc1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-13-18-14-12-15-8-10-16(17)11-9-15/h8-11,18H,2-7,12-14,17H2,1H3
InChIKeyBXRDNJAYNPVALZ-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.76
Rot. Bonds10

About 4-[2-(octylamino)ethyl]aniline

4-[2-(octylamino)ethyl]aniline (PubChem CID 113337418) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-[2-(octylamino)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(octylamino)ethyl]aniline
PubChem CID113337418
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-[2-(octylamino)ethyl]aniline
SMILESCCCCCCCCNCCc1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-13-18-14-12-15-8-10-16(17)11-9-15/h8-11,18H,2-7,12-14,17H2,1H3
InChIKeyBXRDNJAYNPVALZ-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
CID 43129180
N-(2-phenylethyl)undecan-1-amine
CID 141108004
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(pentylamino)ethyl]phenol
CID 61236551
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
4-[2-(5-methylhexylamino)ethyl]aniline
CID 115326174
N-(2-pyridin-4-ylethyl)heptan-1-amine
CID 60904179
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 23431223

Frequently Asked Questions

What is the IUPAC name of 4-[2-(octylamino)ethyl]aniline?
The IUPAC name of 4-[2-(octylamino)ethyl]aniline (CID 113337418) is 4-[2-(octylamino)ethyl]aniline.
What is the SMILES notation for 4-[2-(octylamino)ethyl]aniline?
The canonical SMILES for 4-[2-(octylamino)ethyl]aniline is CCCCCCCCNCCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(octylamino)ethyl]aniline?
The InChIKey is BXRDNJAYNPVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-2-3-4-5-6-7-13-18-14-12-15-8-10-16(17)11-9-15/h8-11,18H,2-7,12-14,17H2,1H3.
What are the key properties of 4-[2-(octylamino)ethyl]aniline?
4-[2-(octylamino)ethyl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(octylamino)ethyl]aniline is sourced from PubChem (CID 113337418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).