5-butyl-5-ethylhenicosan-6-amine

C27H57N — CID 87754040

IUPAC5-butyl-5-ethylhenicosan-6-amine
SMILESCCCCCCCCCCCCCCCC(N)C(CC)(CCCC)CCCC
InChIInChI=1S/C27H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(8-4,24-10-6-2)25-11-7-3/h26H,5-25,28H2,1-4H3
InChIKeyPHGCDBGVJZAGOB-UHFFFAOYSA-N
MW395.76 g/mol
LogP9.57
Rot. Bonds22

About 5-butyl-5-ethylhenicosan-6-amine

5-butyl-5-ethylhenicosan-6-amine (PubChem CID 87754040) has the molecular formula C27H57N and a molecular weight of 395.76 g/mol. Its IUPAC name is 5-butyl-5-ethylhenicosan-6-amine.

Molecular Properties

Compound Name5-butyl-5-ethylhenicosan-6-amine
PubChem CID87754040
Molecular FormulaC27H57N
Molecular Weight395.76 g/mol
Exact Mass395.45
IUPAC Name5-butyl-5-ethylhenicosan-6-amine
SMILESCCCCCCCCCCCCCCCC(N)C(CC)(CCCC)CCCC
InChIInChI=1S/C27H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(8-4,24-10-6-2)25-11-7-3/h26H,5-25,28H2,1-4H3
InChIKeyPHGCDBGVJZAGOB-UHFFFAOYSA-N
XLogP9.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.76
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2,2-dimethylpentadecan-3-amine
CID 124525155
2,2-dimethyldodecan-3-amine
CID 43370499
15-tetradecyltriacontane-15,16-diamine
CID 129286411
11,11,12-tributyloctacosan-10-amine
CID 87948518
2-methyldecane-2,3-diamine
CID 87934186
5-ethyl-5-propan-2-yltetradecane
CID 123207557
14-aminohexacosane-13,13-diol
CID 19607501
4,4-dimethylicosan-5-amine;hydrobromide
CID 173152006
(3S)-2,2-dimethyloctan-3-amine
CID 93237613
5,5-dibutyl-6-propyltetradecane
CID 151501472
2-aminotetradecane-1,1,1-triol;hydrochloride
CID 173374049
tridecan-3-amine
CID 19435959

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-ethylhenicosan-6-amine?
The IUPAC name of 5-butyl-5-ethylhenicosan-6-amine (CID 87754040) is 5-butyl-5-ethylhenicosan-6-amine.
What is the SMILES notation for 5-butyl-5-ethylhenicosan-6-amine?
The canonical SMILES for 5-butyl-5-ethylhenicosan-6-amine is CCCCCCCCCCCCCCCC(N)C(CC)(CCCC)CCCC.
What is the InChIKey of 5-butyl-5-ethylhenicosan-6-amine?
The InChIKey is PHGCDBGVJZAGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27(8-4,24-10-6-2)25-11-7-3/h26H,5-25,28H2,1-4H3.
What are the key properties of 5-butyl-5-ethylhenicosan-6-amine?
5-butyl-5-ethylhenicosan-6-amine has a molecular weight of 395.76 g/mol, XLogP of 9.57, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-ethylhenicosan-6-amine is sourced from PubChem (CID 87754040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).