N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine

C24H51N — CID 19390380

IUPACN-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine
SMILESCCCCCCCCCCCCNC(C)(C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H51N/c1-9-10-11-12-13-14-15-16-17-18-19-25-24(7,8)21-23(5,6)20-22(2,3)4/h25H,9-21H2,1-8H3
InChIKeyBTGYIRXQJLKICU-UHFFFAOYSA-N
MW353.68 g/mol
LogP8.13
Rot. Bonds15

About N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine

N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine (PubChem CID 19390380) has the molecular formula C24H51N and a molecular weight of 353.68 g/mol. Its IUPAC name is N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine.

Molecular Properties

Compound NameN-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine
PubChem CID19390380
Molecular FormulaC24H51N
Molecular Weight353.68 g/mol
Exact Mass353.40
IUPAC NameN-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine
SMILESCCCCCCCCCCCCNC(C)(C)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C24H51N/c1-9-10-11-12-13-14-15-16-17-18-19-25-24(7,8)21-23(5,6)20-22(2,3)4/h25H,9-21H2,1-8H3
InChIKeyBTGYIRXQJLKICU-UHFFFAOYSA-N
XLogP8.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.68
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine?
The IUPAC name of N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine (CID 19390380) is N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine.
What is the SMILES notation for N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine?
The canonical SMILES for N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine is CCCCCCCCCCCCNC(C)(C)CC(C)(C)CC(C)(C)C.
What is the InChIKey of N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine?
The InChIKey is BTGYIRXQJLKICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N/c1-9-10-11-12-13-14-15-16-17-18-19-25-24(7,8)21-23(5,6)20-22(2,3)4/h25H,9-21H2,1-8H3.
What are the key properties of N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine?
N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine has a molecular weight of 353.68 g/mol, XLogP of 8.13, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4,6,6-pentamethylheptan-2-yl)dodecan-1-amine is sourced from PubChem (CID 19390380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).