N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine

C17H27N3 — CID 142954194

IUPACN'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
SMILESC=C/C=C(/C)CCN(CCCCN)Cc1ccccn1
InChIInChI=1S/C17H27N3/c1-3-8-16(2)10-14-20(13-7-5-11-18)15-17-9-4-6-12-19-17/h3-4,6,8-9,12H,1,5,7,10-11,13-15,18H2,2H3/b16-8-
InChIKeyYELLLBMCISFKOS-PXNMLYILSA-N
MW273.42 g/mol
LogP3.14
Rot. Bonds10

About N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine

N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine (PubChem CID 142954194) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
PubChem CID142954194
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC NameN'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
SMILESC=C/C=C(/C)CCN(CCCCN)Cc1ccccn1
InChIInChI=1S/C17H27N3/c1-3-8-16(2)10-14-20(13-7-5-11-18)15-17-9-4-6-12-19-17/h3-4,6,8-9,12H,1,5,7,10-11,13-15,18H2,2H3/b16-8-
InChIKeyYELLLBMCISFKOS-PXNMLYILSA-N
XLogP3.14
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-methyl-N,N-bis(pyridin-2-ylmethyl)hepta-2,4,6-trien-1-amine
CID 142289230
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
CID 160678360
ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
CID 142301368
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N'-benzyl-N'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 107367067
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
ethane;2-[(2Z)-2-ethenylpenta-2,4-dienyl]pyridine
CID 145149493
6-[methyl(pyridin-2-ylmethyl)amino]hexan-2-one
CID 62051224
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631

Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine (CID 142954194) is N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine is C=C/C=C(/C)CCN(CCCCN)Cc1ccccn1.
What is the InChIKey of N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine?
The InChIKey is YELLLBMCISFKOS-PXNMLYILSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-8-16(2)10-14-20(13-7-5-11-18)15-17-9-4-6-12-19-17/h3-4,6,8-9,12H,1,5,7,10-11,13-15,18H2,2H3/b16-8-.
What are the key properties of N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine?
N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine has a molecular weight of 273.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 142954194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).