N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine

C16H30N2 — CID 166977656

IUPACN-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine
SMILESC=CCC(C)/C=C/C(C)CNN1CCCCCC1
InChIInChI=1S/C16H30N2/c1-4-9-15(2)10-11-16(3)14-17-18-12-7-5-6-8-13-18/h4,10-11,15-17H,1,5-9,12-14H2,2-3H3/b11-10+
InChIKeyPHALBQFNDZNLDP-ZHACJKMWSA-N
MW250.43 g/mol
LogP3.77
Rot. Bonds7

About N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine

N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine (PubChem CID 166977656) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine.

Molecular Properties

Compound NameN-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine
PubChem CID166977656
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine
SMILESC=CCC(C)/C=C/C(C)CNN1CCCCCC1
InChIInChI=1S/C16H30N2/c1-4-9-15(2)10-11-16(3)14-17-18-12-7-5-6-8-13-18/h4,10-11,15-17H,1,5-9,12-14H2,2-3H3/b11-10+
InChIKeyPHALBQFNDZNLDP-ZHACJKMWSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine?
The IUPAC name of N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine (CID 166977656) is N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine.
What is the SMILES notation for N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine?
The canonical SMILES for N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine is C=CCC(C)/C=C/C(C)CNN1CCCCCC1.
What is the InChIKey of N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine?
The InChIKey is PHALBQFNDZNLDP-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H30N2/c1-4-9-15(2)10-11-16(3)14-17-18-12-7-5-6-8-13-18/h4,10-11,15-17H,1,5-9,12-14H2,2-3H3/b11-10+.
What are the key properties of N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine?
N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine has a molecular weight of 250.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,5-dimethylocta-3,7-dienyl]azepan-1-amine is sourced from PubChem (CID 166977656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).