N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine

C21H39N — CID 146427181

IUPACN-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine
SMILESC=C(CCCCCCCCC)CC(=C)NC(CCC)C(=C)C
InChIInChI=1S/C21H39N/c1-7-9-10-11-12-13-14-16-19(5)17-20(6)22-21(15-8-2)18(3)4/h21-22H,3,5-17H2,1-2,4H3
InChIKeyPKLIQYDJUAXNKL-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.92
Rot. Bonds15

About N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine

N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine (PubChem CID 146427181) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine.

Molecular Properties

Compound NameN-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine
PubChem CID146427181
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC NameN-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine
SMILESC=C(CCCCCCCCC)CC(=C)NC(CCC)C(=C)C
InChIInChI=1S/C21H39N/c1-7-9-10-11-12-13-14-16-19(5)17-20(6)22-21(15-8-2)18(3)4/h21-22H,3,5-17H2,1-2,4H3
InChIKeyPKLIQYDJUAXNKL-UHFFFAOYSA-N
XLogP6.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine?
The IUPAC name of N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine (CID 146427181) is N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine.
What is the SMILES notation for N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine?
The canonical SMILES for N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine is C=C(CCCCCCCCC)CC(=C)NC(CCC)C(=C)C.
What is the InChIKey of N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine?
The InChIKey is PKLIQYDJUAXNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-7-9-10-11-12-13-14-16-19(5)17-20(6)22-21(15-8-2)18(3)4/h21-22H,3,5-17H2,1-2,4H3.
What are the key properties of N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine?
N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine has a molecular weight of 305.55 g/mol, XLogP of 6.92, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylhex-1-en-3-yl)-4-methylidenetridec-1-en-2-amine is sourced from PubChem (CID 146427181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).