2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride

C46H90ClN — CID 173050627

IUPAC2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
SMILESC.CCCCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C45H85N.CH4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45(3,4)46)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h37,39,41H,5-36,38,40,46H2,1-4H3;1H4;1H
InChIKeyCCNCLXXZROLOOM-UHFFFAOYSA-N
MW692.69 g/mol
LogP16.55
Rot. Bonds35

About 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride

2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride (PubChem CID 173050627) has the molecular formula C46H90ClN and a molecular weight of 692.69 g/mol. Its IUPAC name is 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride.

Molecular Properties

Compound Name2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
PubChem CID173050627
Molecular FormulaC46H90ClN
Molecular Weight692.69 g/mol
Exact Mass691.68
IUPAC Name2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride
SMILESC.CCCCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1CCCCCCCCCCCCCCCCCC.Cl
InChIInChI=1S/C45H85N.CH4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45(3,4)46)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h37,39,41H,5-36,38,40,46H2,1-4H3;1H4;1H
InChIKeyCCNCLXXZROLOOM-UHFFFAOYSA-N
XLogP16.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 516.55
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

2-(3-hexadecyl-2-methylphenyl)propan-2-amine
CID 175123054
sodium;2-(2-dodecylphenyl)propan-2-amine;hydride;hydrochloride
CID 173446112
1-(2-chloropropan-2-yl)-2,3-didecylbenzene
CID 141248200
2-(2-octylphenyl)propan-2-amine;hydrobromide
CID 173314591
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-[2-(2,3-dihexylphenyl)propan-2-yl]phenol
CID 66866652
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2,3-di(nonadecyl)phenol
CID 151687635
acetic acid;2-(2-octylphenyl)propan-2-amine
CID 173456397
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride?
The IUPAC name of 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride (CID 173050627) is 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride.
What is the SMILES notation for 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride?
The canonical SMILES for 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride is C.CCCCCCCCCCCCCCCCCCc1cccc(C(C)(C)N)c1CCCCCCCCCCCCCCCCCC.Cl.
What is the InChIKey of 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride?
The InChIKey is CCNCLXXZROLOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H85N.CH4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42-39-37-41-44(45(3,4)46)43(42)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;;/h37,39,41H,5-36,38,40,46H2,1-4H3;1H4;1H.
What are the key properties of 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride?
2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride has a molecular weight of 692.69 g/mol, XLogP of 16.55, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioctadecylphenyl)propan-2-amine;methane;hydrochloride is sourced from PubChem (CID 173050627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).