N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine

C21H43N — CID 170848010

IUPACN,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine
SMILESCCN(CC)CC=C(C)CCCC(C)(C)CCCC(C)(C)C
InChIInChI=1S/C21H43N/c1-9-22(10-2)18-14-19(3)13-11-16-21(7,8)17-12-15-20(4,5)6/h14H,9-13,15-18H2,1-8H3
InChIKeyXKEZFTYVFHTKPG-UHFFFAOYSA-N
MW309.58 g/mol
LogP6.69
Rot. Bonds11

About N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine

N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine (PubChem CID 170848010) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine
PubChem CID170848010
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC NameN,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine
SMILESCCN(CC)CC=C(C)CCCC(C)(C)CCCC(C)(C)C
InChIInChI=1S/C21H43N/c1-9-22(10-2)18-14-19(3)13-11-16-21(7,8)17-12-15-20(4,5)6/h14H,9-13,15-18H2,1-8H3
InChIKeyXKEZFTYVFHTKPG-UHFFFAOYSA-N
XLogP6.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine?
The IUPAC name of N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine (CID 170848010) is N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine.
What is the SMILES notation for N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine?
The canonical SMILES for N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine is CCN(CC)CC=C(C)CCCC(C)(C)CCCC(C)(C)C.
What is the InChIKey of N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine?
The InChIKey is XKEZFTYVFHTKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N/c1-9-22(10-2)18-14-19(3)13-11-16-21(7,8)17-12-15-20(4,5)6/h14H,9-13,15-18H2,1-8H3.
What are the key properties of N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine?
N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine has a molecular weight of 309.58 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,7,7,11,11-pentamethyldodec-2-en-1-amine is sourced from PubChem (CID 170848010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).