7-butyl-9-ethyl-8-phenylhexadecan-8-amine

C28H51N — CID 71195248

IUPAC7-butyl-9-ethyl-8-phenylhexadecan-8-amine
SMILESCCCCCCCC(CC)C(N)(c1ccccc1)C(CCCC)CCCCCC
InChIInChI=1S/C28H51N/c1-5-9-12-14-17-21-25(8-4)28(29,27-23-18-15-19-24-27)26(20-11-7-3)22-16-13-10-6-2/h15,18-19,23-26H,5-14,16-17,20-22,29H2,1-4H3
InChIKeyDERQLPMWYODSCY-UHFFFAOYSA-N
MW401.72 g/mol
LogP9.00
Rot. Bonds18

About 7-butyl-9-ethyl-8-phenylhexadecan-8-amine

7-butyl-9-ethyl-8-phenylhexadecan-8-amine (PubChem CID 71195248) has the molecular formula C28H51N and a molecular weight of 401.72 g/mol. Its IUPAC name is 7-butyl-9-ethyl-8-phenylhexadecan-8-amine.

Molecular Properties

Compound Name7-butyl-9-ethyl-8-phenylhexadecan-8-amine
PubChem CID71195248
Molecular FormulaC28H51N
Molecular Weight401.72 g/mol
Exact Mass401.40
IUPAC Name7-butyl-9-ethyl-8-phenylhexadecan-8-amine
SMILESCCCCCCCC(CC)C(N)(c1ccccc1)C(CCCC)CCCCCC
InChIInChI=1S/C28H51N/c1-5-9-12-14-17-21-25(8-4)28(29,27-23-18-15-19-24-27)26(20-11-7-3)22-16-13-10-6-2/h15,18-19,23-26H,5-14,16-17,20-22,29H2,1-4H3
InChIKeyDERQLPMWYODSCY-UHFFFAOYSA-N
XLogP9.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.72
LogP ≤ 59.00
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

(3-ethyl-2-methylnonan-2-yl)benzene
CID 143461703
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
(1,1-dimethoxy-2-octyldodecyl)benzene
CID 150569123
(1,1-dimethoxy-2-octylundecyl)benzene
CID 151680252
(3-methyl-2-phenyloctan-2-yl)benzene
CID 174435866
(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
CID 151544877
3-benzyl-2-methyltridecan-2-amine
CID 11153328
1,1,2-triphenyltetradecan-1-amine
CID 87776795
2,3-diethyl-2-phenyloctanoic acid
CID 175036838
2-methyl-2-phenylnonan-3-amine
CID 63420123
1,1-diphenyldodecan-1-amine
CID 19925745

Frequently Asked Questions

What is the IUPAC name of 7-butyl-9-ethyl-8-phenylhexadecan-8-amine?
The IUPAC name of 7-butyl-9-ethyl-8-phenylhexadecan-8-amine (CID 71195248) is 7-butyl-9-ethyl-8-phenylhexadecan-8-amine.
What is the SMILES notation for 7-butyl-9-ethyl-8-phenylhexadecan-8-amine?
The canonical SMILES for 7-butyl-9-ethyl-8-phenylhexadecan-8-amine is CCCCCCCC(CC)C(N)(c1ccccc1)C(CCCC)CCCCCC.
What is the InChIKey of 7-butyl-9-ethyl-8-phenylhexadecan-8-amine?
The InChIKey is DERQLPMWYODSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N/c1-5-9-12-14-17-21-25(8-4)28(29,27-23-18-15-19-24-27)26(20-11-7-3)22-16-13-10-6-2/h15,18-19,23-26H,5-14,16-17,20-22,29H2,1-4H3.
What are the key properties of 7-butyl-9-ethyl-8-phenylhexadecan-8-amine?
7-butyl-9-ethyl-8-phenylhexadecan-8-amine has a molecular weight of 401.72 g/mol, XLogP of 9.00, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-9-ethyl-8-phenylhexadecan-8-amine is sourced from PubChem (CID 71195248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).