N,N-diheptyl-2-methylhexadecan-2-amine

C31H65N — CID 139723991

IUPACN,N-diheptyl-2-methylhexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(C)(C)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H65N/c1-6-9-12-15-16-17-18-19-20-21-22-25-28-31(4,5)32(29-26-23-13-10-7-2)30-27-24-14-11-8-3/h6-30H2,1-5H3
InChIKeyCQWIJJPFDOUTLK-UHFFFAOYSA-N
MW451.87 g/mol
LogP11.10
Rot. Bonds26

About N,N-diheptyl-2-methylhexadecan-2-amine

N,N-diheptyl-2-methylhexadecan-2-amine (PubChem CID 139723991) has the molecular formula C31H65N and a molecular weight of 451.87 g/mol. Its IUPAC name is N,N-diheptyl-2-methylhexadecan-2-amine.

Molecular Properties

Compound NameN,N-diheptyl-2-methylhexadecan-2-amine
PubChem CID139723991
Molecular FormulaC31H65N
Molecular Weight451.87 g/mol
Exact Mass451.51
IUPAC NameN,N-diheptyl-2-methylhexadecan-2-amine
SMILESCCCCCCCCCCCCCCC(C)(C)N(CCCCCCC)CCCCCCC
InChIInChI=1S/C31H65N/c1-6-9-12-15-16-17-18-19-20-21-22-25-28-31(4,5)32(29-26-23-13-10-7-2)30-27-24-14-11-8-3/h6-30H2,1-5H3
InChIKeyCQWIJJPFDOUTLK-UHFFFAOYSA-N
XLogP11.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 511.10
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
2-methyl-N,N-dioctyloctan-2-amine
CID 139723132
N-hexadecyl-N-(2-methyldodecan-2-yl)hexadecan-1-amine
CID 139722634
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,N-diheptyl-2-methylhexadecan-2-amine?
The IUPAC name of N,N-diheptyl-2-methylhexadecan-2-amine (CID 139723991) is N,N-diheptyl-2-methylhexadecan-2-amine.
What is the SMILES notation for N,N-diheptyl-2-methylhexadecan-2-amine?
The canonical SMILES for N,N-diheptyl-2-methylhexadecan-2-amine is CCCCCCCCCCCCCCC(C)(C)N(CCCCCCC)CCCCCCC.
What is the InChIKey of N,N-diheptyl-2-methylhexadecan-2-amine?
The InChIKey is CQWIJJPFDOUTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H65N/c1-6-9-12-15-16-17-18-19-20-21-22-25-28-31(4,5)32(29-26-23-13-10-7-2)30-27-24-14-11-8-3/h6-30H2,1-5H3.
What are the key properties of N,N-diheptyl-2-methylhexadecan-2-amine?
N,N-diheptyl-2-methylhexadecan-2-amine has a molecular weight of 451.87 g/mol, XLogP of 11.10, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diheptyl-2-methylhexadecan-2-amine is sourced from PubChem (CID 139723991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).