4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline

C33H63N — CID 177061061

IUPAC4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline
SMILESCC(C)=CC(C)CC(C)(C)c1ccc(N)cc1.CCC.CCCC(CCC)C(CCC)CCC
InChIInChI=1S/C16H25N.C14H30.C3H8/c1-12(2)10-13(3)11-16(4,5)14-6-8-15(17)9-7-14;1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-3-2/h6-10,13H,11,17H2,1-5H3;13-14H,5-12H2,1-4H3;3H2,1-2H3
InChIKeyRNJDADTVLPCDGI-UHFFFAOYSA-N
MW473.87 g/mol
LogP11.37
Rot. Bonds13

About 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline

4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline (PubChem CID 177061061) has the molecular formula C33H63N and a molecular weight of 473.87 g/mol. Its IUPAC name is 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline.

Molecular Properties

Compound Name4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline
PubChem CID177061061
Molecular FormulaC33H63N
Molecular Weight473.87 g/mol
Exact Mass473.50
IUPAC Name4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline
SMILESCC(C)=CC(C)CC(C)(C)c1ccc(N)cc1.CCC.CCCC(CCC)C(CCC)CCC
InChIInChI=1S/C16H25N.C14H30.C3H8/c1-12(2)10-13(3)11-16(4,5)14-6-8-15(17)9-7-14;1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-3-2/h6-10,13H,11,17H2,1-5H3;13-14H,5-12H2,1-4H3;3H2,1-2H3
InChIKeyRNJDADTVLPCDGI-UHFFFAOYSA-N
XLogP11.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.87
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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octan-2-yl 2-(4-aminophenyl)-2-methylpropanoate
CID 80549079
4-(2-methyltridec-2-en-4-yloxy)aniline
CID 151981592
benzene-1,4-diamine;butane
CID 67434753
1-[6-(4-methoxyphenyl)-2,6-dimethylhept-2-en-4-yl]-4-propan-2-ylpiperidine
CID 142475394

Frequently Asked Questions

What is the IUPAC name of 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline?
The IUPAC name of 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline (CID 177061061) is 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline.
What is the SMILES notation for 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline?
The canonical SMILES for 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline is CC(C)=CC(C)CC(C)(C)c1ccc(N)cc1.CCC.CCCC(CCC)C(CCC)CCC.
What is the InChIKey of 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline?
The InChIKey is RNJDADTVLPCDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C14H30.C3H8/c1-12(2)10-13(3)11-16(4,5)14-6-8-15(17)9-7-14;1-5-9-13(10-6-2)14(11-7-3)12-8-4;1-3-2/h6-10,13H,11,17H2,1-5H3;13-14H,5-12H2,1-4H3;3H2,1-2H3.
What are the key properties of 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline?
4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline has a molecular weight of 473.87 g/mol, XLogP of 11.37, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dipropyloctane;propane;4-(2,4,6-trimethylhept-5-en-2-yl)aniline is sourced from PubChem (CID 177061061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).