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

C15H27NO — CID 153334023

IUPACethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCCOC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-11(2)6-7-12(3)14-9-13-5-4-8-15-10-13;1-2/h6-7,13-14H,1,3-5,8-10H2,2H3;1-2H3/b7-6-;
InChIKeyADJIHAFRNMALAW-NAFXZHHSSA-N
MW237.39 g/mol
LogP3.67
Rot. Bonds5

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

ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine (PubChem CID 153334023) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
PubChem CID153334023
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Nameethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCCOC1.CC
InChIInChI=1S/C13H21NO.C2H6/c1-11(2)6-7-12(3)14-9-13-5-4-8-15-10-13;1-2/h6-7,13-14H,1,3-5,8-10H2,2H3;1-2H3/b7-6-;
InChIKeyADJIHAFRNMALAW-NAFXZHHSSA-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

(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine
CID 70974521
5-Tert-butyl-2,3-di(ethylidene)-1-(oxan-3-ylmethyl)pyrrole
CID 91048035
(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
N-[(3Z)-hexa-1,3-dien-2-yl]oxan-2-amine
CID 145199894
ethane;(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153333975
N-(4-methylcyclohexa-1,3-dien-1-yl)oxan-2-amine
CID 155244660
(3E)-N-(5-methoxypentyl)-3-prop-1-en-2-ylpenta-1,3-dien-2-amine
CID 156050771
3-Ethyl-4-methyl-6-(oxolan-3-ylmethyl)-1,2-dihydropyridine
CID 163797160
N-[(3E)-hexa-3,5-dien-3-yl]oxan-2-amine
CID 166774370
N-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)oxan-4-amine
CID 167456511
(E)-N-(oxan-3-ylmethyl)pent-3-en-1-amine
CID 115907437
(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153333976

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine (CID 153334023) is ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine is C=C(C)/C=C\C(=C)NCC1CCCOC1.CC.
What is the InChIKey of ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine?
The InChIKey is ADJIHAFRNMALAW-NAFXZHHSSA-N. The full InChI is InChI=1S/C13H21NO.C2H6/c1-11(2)6-7-12(3)14-9-13-5-4-8-15-10-13;1-2/h6-7,13-14H,1,3-5,8-10H2,2H3;1-2H3/b7-6-;.
What are the key properties of ethane;(3Z)-5-methyl-N-(oxan-3-ylmethyl)hexa-1,3,5-trien-2-amine?
ethane;(3Z)-5-methyl-N-(oxan-3-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-3-ylmethyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 153334023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).