N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine

C21H43N3 — CID 147822843

IUPACN'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCCNCCCCCCCCN
InChIInChI=1S/C21H43N3/c1-20(2)12-10-13-21(3)14-19-24-18-11-17-23-16-9-7-5-4-6-8-15-22/h12,14,23-24H,4-11,13,15-19,22H2,1-3H3/b21-14+
InChIKeyHPONTOCPDYYKBH-KGENOOAVSA-N
MW337.60 g/mol
LogP4.55
Rot. Bonds17

About N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine

N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine (PubChem CID 147822843) has the molecular formula C21H43N3 and a molecular weight of 337.60 g/mol. Its IUPAC name is N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
PubChem CID147822843
Molecular FormulaC21H43N3
Molecular Weight337.60 g/mol
Exact Mass337.35
IUPAC NameN'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine
SMILESCC(C)=CCC/C(C)=C/CNCCCNCCCCCCCCN
InChIInChI=1S/C21H43N3/c1-20(2)12-10-13-21(3)14-19-24-18-11-17-23-16-9-7-5-4-6-8-15-22/h12,14,23-24H,4-11,13,15-19,22H2,1-3H3/b21-14+
InChIKeyHPONTOCPDYYKBH-KGENOOAVSA-N
XLogP4.55
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,7,11-trimethyldodeca-2,6,10-trienyl)butane-1,4-diamine
CID 123875955
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3,7-dimethylocta-2,6-dienamide
CID 72671792
N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 107899865
3,7,11-trimethyl-N-(3-pyrrolidin-1-ylpropyl)dodeca-2,6,10-trien-1-amine
CID 72671729
(2E)-N-chloro-3,7-dimethylocta-2,6-dien-1-amine
CID 141263523
(2E)-N-[2-(aziridin-1-yl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 5365864
(2E)-N-[3-(1-adamantyl)propyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 165083551
(2Z)-3,7-dimethylocta-2,6-dien-1-amine
CID 5362850
N-(3-methylbut-2-enyl)decan-1-amine
CID 107900086
6-(3-methylbut-2-enylamino)hexan-1-ol
CID 106547380
5-iodo-N-(3-methylbut-2-enyl)pentan-1-amine
CID 107901319
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine?
The IUPAC name of N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine (CID 147822843) is N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine.
What is the SMILES notation for N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine?
The canonical SMILES for N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine is CC(C)=CCC/C(C)=C/CNCCCNCCCCCCCCN.
What is the InChIKey of N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine?
The InChIKey is HPONTOCPDYYKBH-KGENOOAVSA-N. The full InChI is InChI=1S/C21H43N3/c1-20(2)12-10-13-21(3)14-19-24-18-11-17-23-16-9-7-5-4-6-8-15-22/h12,14,23-24H,4-11,13,15-19,22H2,1-3H3/b21-14+.
What are the key properties of N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine?
N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine has a molecular weight of 337.60 g/mol, XLogP of 4.55, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propyl]octane-1,8-diamine is sourced from PubChem (CID 147822843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).