N,N-diethyl-2-octylaniline;hydrobromide

C18H32BrN — CID 175207974

IUPACN,N-diethyl-2-octylaniline;hydrobromide
SMILESBr.CCCCCCCCc1ccccc1N(CC)CC
InChIInChI=1S/C18H31N.BrH/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2)6-3;/h12-13,15-16H,4-11,14H2,1-3H3;1H
InChIKeyXROARNSEAARQGI-UHFFFAOYSA-N
MW342.37 g/mol
LogP6.01
Rot. Bonds10

About N,N-diethyl-2-octylaniline;hydrobromide

N,N-diethyl-2-octylaniline;hydrobromide (PubChem CID 175207974) has the molecular formula C18H32BrN and a molecular weight of 342.37 g/mol. Its IUPAC name is N,N-diethyl-2-octylaniline;hydrobromide.

Molecular Properties

Compound NameN,N-diethyl-2-octylaniline;hydrobromide
PubChem CID175207974
Molecular FormulaC18H32BrN
Molecular Weight342.37 g/mol
Exact Mass341.17
IUPAC NameN,N-diethyl-2-octylaniline;hydrobromide
SMILESBr.CCCCCCCCc1ccccc1N(CC)CC
InChIInChI=1S/C18H31N.BrH/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2)6-3;/h12-13,15-16H,4-11,14H2,1-3H3;1H
InChIKeyXROARNSEAARQGI-UHFFFAOYSA-N
XLogP6.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.37
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-pentadecylaniline;hydrochloride
CID 174968496
N,N-diethyl-2-nonadecylaniline;hydrochloride
CID 175368767
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
2-heptyl-N,N-dimethylaniline
CID 69464807
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
1,2-di(undecyl)benzene
CID 3019479
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-octylaniline;hydrobromide?
The IUPAC name of N,N-diethyl-2-octylaniline;hydrobromide (CID 175207974) is N,N-diethyl-2-octylaniline;hydrobromide.
What is the SMILES notation for N,N-diethyl-2-octylaniline;hydrobromide?
The canonical SMILES for N,N-diethyl-2-octylaniline;hydrobromide is Br.CCCCCCCCc1ccccc1N(CC)CC.
What is the InChIKey of N,N-diethyl-2-octylaniline;hydrobromide?
The InChIKey is XROARNSEAARQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N.BrH/c1-4-7-8-9-10-11-14-17-15-12-13-16-18(17)19(5-2)6-3;/h12-13,15-16H,4-11,14H2,1-3H3;1H.
What are the key properties of N,N-diethyl-2-octylaniline;hydrobromide?
N,N-diethyl-2-octylaniline;hydrobromide has a molecular weight of 342.37 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-octylaniline;hydrobromide is sourced from PubChem (CID 175207974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).