ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine

C15H27NO — CID 153333975

IUPACethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCOCC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13;1-2/h4-5,13-14H,1,3,6-10H2,2H3;1-2H3/b5-4-;
InChIKeyMXRSWNMBIQHVLS-MKWAYWHRSA-N
MW237.39 g/mol
LogP3.67
Rot. Bonds5

About ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine

ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine (PubChem CID 153333975) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
PubChem CID153333975
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCOCC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13;1-2/h4-5,13-14H,1,3,6-10H2,2H3;1-2H3/b5-4-;
InChIKeyMXRSWNMBIQHVLS-MKWAYWHRSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[4-[(3Z)-penta-1,3-dien-2-yl]oxan-4-yl]ethenamine
CID 88543125
(2E,3Z)-2-ethylidene-4-(oxan-4-yl)-3-prop-2-enylidene-1H-pyrrole
CID 88905287
(2E,4Z)-4-(oxan-4-yl)-N-prop-2-enylhexa-2,4-dien-1-amine
CID 89070079
2-(Oxan-4-yl)-1,2-dihydropyridin-5-amine
CID 89877304
N-[(3-methyl-2-prop-1-enylcyclopropen-1-yl)methyl]oxan-3-amine
CID 123642066
N-[(3E)-4-methylhexa-1,3-dien-3-yl]oxan-4-amine
CID 134473571
(2E)-5-methyl-N-[(1S)-1-(oxan-4-yl)ethyl]hexa-2,4-dien-3-amine
CID 139297014
2-(oxan-4-yl)-1H-pyridine-2,5-diamine
CID 142494340
(2E,4E)-4-N-methyl-2-N-(oxan-4-ylmethyl)-3-prop-1-en-2-ylhepta-2,4,6-triene-2,4-diamine
CID 144055462
ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153334023
(E)-N-(oxan-4-ylmethyl)oct-3-en-4-amine
CID 156288617
3-Ethyl-4-methyl-6-(oxolan-3-ylmethyl)-1,2-dihydropyridine
CID 163797160

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine (CID 153333975) is ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine is C=C(C)/C=C\C(=C)NCC1CCOCC1.CC.
What is the InChIKey of ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The InChIKey is MXRSWNMBIQHVLS-MKWAYWHRSA-N. The full InChI is InChI=1S/C13H21NO.C2H6/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13;1-2/h4-5,13-14H,1,3,6-10H2,2H3;1-2H3/b5-4-;.
What are the key properties of ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine has a molecular weight of 237.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 153333975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).