N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine

C45H93N — CID 139722634

IUPACN-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)CCCCCCCCCC
InChIInChI=1S/C45H93N/c1-6-9-12-15-18-21-23-25-27-29-31-34-37-40-43-46(45(4,5)42-39-36-33-20-17-14-11-8-3)44-41-38-35-32-30-28-26-24-22-19-16-13-10-7-2/h6-44H2,1-5H3
InChIKeyIBYGNXXBFSTHIL-UHFFFAOYSA-N
MW648.25 g/mol
LogP16.56
Rot. Bonds40

About N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine

N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine (PubChem CID 139722634) has the molecular formula C45H93N and a molecular weight of 648.25 g/mol. Its IUPAC name is N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine.

Molecular Properties

Compound NameN-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
PubChem CID139722634
Molecular FormulaC45H93N
Molecular Weight648.25 g/mol
Exact Mass647.73
IUPAC NameN-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)CCCCCCCCCC
InChIInChI=1S/C45H93N/c1-6-9-12-15-18-21-23-25-27-29-31-34-37-40-43-46(45(4,5)42-39-36-33-20-17-14-11-8-3)44-41-38-35-32-30-28-26-24-22-19-16-13-10-7-2/h6-44H2,1-5H3
InChIKeyIBYGNXXBFSTHIL-UHFFFAOYSA-N
XLogP16.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.25
LogP ≤ 516.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N,N-dipentyltetradecan-2-amine
CID 139724044
N,N-diheptyl-2-methylhexadecan-2-amine
CID 139723991
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132
N-dodecyl-N-(2-methyldecan-2-yl)dodecan-1-amine
CID 139723218
2-methyl-N,N-dipentyldodecan-2-amine
CID 139723912
N-(2-methylhexan-2-yl)-N-nonylnonan-1-amine
CID 139722528
N,N-dibutyl-2-methyltridecan-2-amine
CID 139722589
N-(2-methylpentan-2-yl)-N-tridecyltridecan-1-amine
CID 139722947
N-(2-methylpentan-2-yl)-N-nonylnonan-1-amine
CID 139723287
2-methyl-N,N-dipentylpentan-2-amine
CID 139722937
3-[3-hydroxypropyl(2-methylundecan-2-yl)amino]propan-1-ol
CID 18184043
N'-(2-methylundecan-2-yl)-N'-propylpropane-1,3-diamine
CID 162197438

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine?
The IUPAC name of N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine (CID 139722634) is N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine.
What is the SMILES notation for N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine?
The canonical SMILES for N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(C)(C)CCCCCCCCCC.
What is the InChIKey of N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine?
The InChIKey is IBYGNXXBFSTHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H93N/c1-6-9-12-15-18-21-23-25-27-29-31-34-37-40-43-46(45(4,5)42-39-36-33-20-17-14-11-8-3)44-41-38-35-32-30-28-26-24-22-19-16-13-10-7-2/h6-44H2,1-5H3.
What are the key properties of N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine?
N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine has a molecular weight of 648.25 g/mol, XLogP of 16.56, 40 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine is sourced from PubChem (CID 139722634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).