N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine

C16H34FN3 — CID 139472312

IUPACN'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine
SMILESC=C(CC(C)C)NCCN(F)CCNCCCC(C)C
InChIInChI=1S/C16H34FN3/c1-14(2)7-6-8-18-9-11-20(17)12-10-19-16(5)13-15(3)4/h14-15,18-19H,5-13H2,1-4H3
InChIKeyDMZQCWNBWWGMFM-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.35
Rot. Bonds13

About N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine

N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine (PubChem CID 139472312) has the molecular formula C16H34FN3 and a molecular weight of 287.47 g/mol. Its IUPAC name is N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine
PubChem CID139472312
Molecular FormulaC16H34FN3
Molecular Weight287.47 g/mol
Exact Mass287.27
IUPAC NameN'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine
SMILESC=C(CC(C)C)NCCN(F)CCNCCCC(C)C
InChIInChI=1S/C16H34FN3/c1-14(2)7-6-8-18-9-11-20(17)12-10-19-16(5)13-15(3)4/h14-15,18-19H,5-13H2,1-4H3
InChIKeyDMZQCWNBWWGMFM-UHFFFAOYSA-N
XLogP3.35
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine?
The IUPAC name of N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine (CID 139472312) is N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine.
What is the SMILES notation for N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine?
The canonical SMILES for N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine is C=C(CC(C)C)NCCN(F)CCNCCCC(C)C.
What is the InChIKey of N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine?
The InChIKey is DMZQCWNBWWGMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34FN3/c1-14(2)7-6-8-18-9-11-20(17)12-10-19-16(5)13-15(3)4/h14-15,18-19H,5-13H2,1-4H3.
What are the key properties of N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine?
N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine has a molecular weight of 287.47 g/mol, XLogP of 3.35, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine is sourced from PubChem (CID 139472312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).