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

C13H21NO — CID 153333976

IUPAC(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCOCC1
InChIInChI=1S/C13H21NO/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13/h4-5,13-14H,1,3,6-10H2,2H3/b5-4-
InChIKeyDXODKVPUNJRAIH-PLNGDYQASA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds5

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

(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine (PubChem CID 153333976) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
PubChem CID153333976
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCC1CCOCC1
InChIInChI=1S/C13H21NO/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13/h4-5,13-14H,1,3,6-10H2,2H3/b5-4-
InChIKeyDXODKVPUNJRAIH-PLNGDYQASA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
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-4-ylmethyl)hexa-1,3,5-trien-2-amine
CID 153333975
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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine (CID 153333976) is (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine is C=C(C)/C=C\C(=C)NCC1CCOCC1.
What is the InChIKey of (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
The InChIKey is DXODKVPUNJRAIH-PLNGDYQASA-N. The full InChI is InChI=1S/C13H21NO/c1-11(2)4-5-12(3)14-10-13-6-8-15-9-7-13/h4-5,13-14H,1,3,6-10H2,2H3/b5-4-.
What are the key properties of (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine?
(3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methyl-N-(oxan-4-ylmethyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 153333976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).