cumene;N-octadecyloctadecan-1-amine

C45H87N — CID 67656725

IUPACcumene;N-octadecyloctadecan-1-amine
SMILESCC(C)c1ccccc1.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75N.C9H12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)9-6-4-3-5-7-9/h37H,3-36H2,1-2H3;3-8H,1-2H3
InChIKeyORHWSSNMTAMXHO-UHFFFAOYSA-N
MW642.20 g/mol
LogP15.91
Rot. Bonds35

About cumene;N-octadecyloctadecan-1-amine

cumene;N-octadecyloctadecan-1-amine (PubChem CID 67656725) has the molecular formula C45H87N and a molecular weight of 642.20 g/mol. Its IUPAC name is cumene;N-octadecyloctadecan-1-amine.

Molecular Properties

Compound Namecumene;N-octadecyloctadecan-1-amine
PubChem CID67656725
Molecular FormulaC45H87N
Molecular Weight642.20 g/mol
Exact Mass641.68
IUPAC Namecumene;N-octadecyloctadecan-1-amine
SMILESCC(C)c1ccccc1.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H75N.C9H12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)9-6-4-3-5-7-9/h37H,3-36H2,1-2H3;3-8H,1-2H3
InChIKeyORHWSSNMTAMXHO-UHFFFAOYSA-N
XLogP15.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.20
LogP ≤ 515.91
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

N-(3-phenylbutyl)hexan-1-amine
CID 63420973
N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
CID 173442181
1-bromododecane;cumene
CID 174305646
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(2-phenylethyl)undecan-1-amine
CID 141108004
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
N-benzhydryldecan-1-amine
CID 57251579

Frequently Asked Questions

What is the IUPAC name of cumene;N-octadecyloctadecan-1-amine?
The IUPAC name of cumene;N-octadecyloctadecan-1-amine (CID 67656725) is cumene;N-octadecyloctadecan-1-amine.
What is the SMILES notation for cumene;N-octadecyloctadecan-1-amine?
The canonical SMILES for cumene;N-octadecyloctadecan-1-amine is CC(C)c1ccccc1.CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC.
What is the InChIKey of cumene;N-octadecyloctadecan-1-amine?
The InChIKey is ORHWSSNMTAMXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N.C9H12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)9-6-4-3-5-7-9/h37H,3-36H2,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;N-octadecyloctadecan-1-amine?
cumene;N-octadecyloctadecan-1-amine has a molecular weight of 642.20 g/mol, XLogP of 15.91, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;N-octadecyloctadecan-1-amine is sourced from PubChem (CID 67656725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).