2-(aminomethyl)-2-hexadecyloctadecan-1-ol

C35H73NO — CID 11649364

IUPAC2-(aminomethyl)-2-hexadecyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(CN)(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-36,34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-34,36H2,1-2H3
InChIKeyARMJWZWFHFHYKK-UHFFFAOYSA-N
MW523.98 g/mol
LogP11.67
Rot. Bonds32

About 2-(aminomethyl)-2-hexadecyloctadecan-1-ol

2-(aminomethyl)-2-hexadecyloctadecan-1-ol (PubChem CID 11649364) has the molecular formula C35H73NO and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-(aminomethyl)-2-hexadecyloctadecan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-hexadecyloctadecan-1-ol
PubChem CID11649364
Molecular FormulaC35H73NO
Molecular Weight523.98 g/mol
Exact Mass523.57
IUPAC Name2-(aminomethyl)-2-hexadecyloctadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(CN)(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-36,34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-34,36H2,1-2H3
InChIKeyARMJWZWFHFHYKK-UHFFFAOYSA-N
XLogP11.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-(Aminomethyl)cycloheptyl)methanol
CID 23120751
2-(Aminomethyl)-2-hexyloctan-1-ol
CID 11615677
2-Aminomethyl-2-butylhexane-1-ol
CID 11658412
2-Aminomethyl-2-propylpentane-1-ol
CID 23120774
2-Aminomethyl-2-pentylheptan-1-ol
CID 102474350
2-Aminomethyl-2-octyldecan-1-ol
CID 102474353
(1-(Aminomethyl)cyclohexyl)methanol
CID 22379486
2,2-Dimethyl-11-isopropyl-11-aminoundecanol
CID 12941761
11-Amino-2,2-dimethyltridecan-1-OL
CID 12941762
[1-(9-Aminoundecyl)cyclohexyl]methanol
CID 12941763
11-Amino-2,12,12-trimethyltridecan-1-ol
CID 12941764
11-Amino-2,12-dimethyl-2-propylpentadecan-1-ol
CID 12941766

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-hexadecyloctadecan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-hexadecyloctadecan-1-ol (CID 11649364) is 2-(aminomethyl)-2-hexadecyloctadecan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-hexadecyloctadecan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-hexadecyloctadecan-1-ol is CCCCCCCCCCCCCCCCC(CN)(CO)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(aminomethyl)-2-hexadecyloctadecan-1-ol?
The InChIKey is ARMJWZWFHFHYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(33-36,34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-34,36H2,1-2H3.
What are the key properties of 2-(aminomethyl)-2-hexadecyloctadecan-1-ol?
2-(aminomethyl)-2-hexadecyloctadecan-1-ol has a molecular weight of 523.98 g/mol, XLogP of 11.67, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-hexadecyloctadecan-1-ol is sourced from PubChem (CID 11649364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).