N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine

C46H95N — CID 139723367

IUPACN-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(C)(C)N(CCCCCCCCCCCC)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C46H95N/c1-8-11-14-17-20-23-26-28-30-33-36-39-42-45(4,5)47(44-41-38-35-32-25-22-19-16-13-10-3)46(6,7)43-40-37-34-31-29-27-24-21-18-15-12-9-2/h8-44H2,1-7H3
InChIKeyLQVIFMDLVZHHIO-UHFFFAOYSA-N
MW662.27 g/mol
LogP16.95
Rot. Bonds39

About N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine

N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine (PubChem CID 139723367) has the molecular formula C46H95N and a molecular weight of 662.27 g/mol. Its IUPAC name is N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine.

Molecular Properties

Compound NameN-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine
PubChem CID139723367
Molecular FormulaC46H95N
Molecular Weight662.27 g/mol
Exact Mass661.75
IUPAC NameN-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(C)(C)N(CCCCCCCCCCCC)C(C)(C)CCCCCCCCCCCCCC
InChIInChI=1S/C46H95N/c1-8-11-14-17-20-23-26-28-30-33-36-39-42-45(4,5)47(44-41-38-35-32-25-22-19-16-13-10-3)46(6,7)43-40-37-34-31-29-27-24-21-18-15-12-9-2/h8-44H2,1-7H3
InChIKeyLQVIFMDLVZHHIO-UHFFFAOYSA-N
XLogP16.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.27
LogP ≤ 516.95
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-(2-methyltridecan-2-yl)-N-nonyltridecan-2-amine
CID 139723690
N,N-bis(2-methyldecan-2-yl)dodecan-1-amine
CID 139723612
N,N-bis(2-methyldecan-2-yl)tridecan-1-amine
CID 139723232
N,N-bis(2-methyloctan-2-yl)pentadecan-1-amine
CID 139723897
2-methyl-N-(2-methylundecan-2-yl)-N-nonylundecan-2-amine
CID 139723201
N-hexyl-2-methyl-N-(2-methylheptadecan-2-yl)heptadecan-2-amine
CID 139723065
N,N-bis(2-methylnonan-2-yl)heptadecan-1-amine
CID 139724071
2-methyl-N-(2-methylpentadecan-2-yl)-N-pentadecylpentadecan-2-amine
CID 139723389
N-butyl-2-methyl-N-(2-methylpentadecan-2-yl)pentadecan-2-amine
CID 139722679
N-ethyl-2-methyl-N-(2-methyldodecan-2-yl)dodecan-2-amine
CID 139723254
N-ethyl-2-methyl-N-(2-methyloctan-2-yl)octan-2-amine
CID 139724053
2-methyl-N,N-dipentyltetradecan-2-amine
CID 139724044

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine?
The IUPAC name of N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine (CID 139723367) is N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine.
What is the SMILES notation for N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine?
The canonical SMILES for N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine is CCCCCCCCCCCCCCC(C)(C)N(CCCCCCCCCCCC)C(C)(C)CCCCCCCCCCCCCC.
What is the InChIKey of N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine?
The InChIKey is LQVIFMDLVZHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H95N/c1-8-11-14-17-20-23-26-28-30-33-36-39-42-45(4,5)47(44-41-38-35-32-25-22-19-16-13-10-3)46(6,7)43-40-37-34-31-29-27-24-21-18-15-12-9-2/h8-44H2,1-7H3.
What are the key properties of N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine?
N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine has a molecular weight of 662.27 g/mol, XLogP of 16.95, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2-methyl-N-(2-methylhexadecan-2-yl)hexadecan-2-amine is sourced from PubChem (CID 139723367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).