ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine

C14H27NO — CID 153333971

IUPACethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NC(C)CCOC.CC
InChIInChI=1S/C12H21NO.C2H6/c1-10(2)6-7-11(3)13-12(4)8-9-14-5;1-2/h6-7,12-13H,1,3,8-9H2,2,4-5H3;1-2H3/b7-6-;
InChIKeyNZAZAXIYTLNZOE-NAFXZHHSSA-N
MW225.38 g/mol
LogP3.67
Rot. Bonds7

About ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine

ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine (PubChem CID 153333971) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine
PubChem CID153333971
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Nameethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NC(C)CCOC.CC
InChIInChI=1S/C12H21NO.C2H6/c1-10(2)6-7-11(3)13-12(4)8-9-14-5;1-2/h6-7,12-13H,1,3,8-9H2,2,4-5H3;1-2H3/b7-6-;
InChIKeyNZAZAXIYTLNZOE-NAFXZHHSSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
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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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine (CID 153333971) is ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine is C=C(C)/C=C\C(=C)NC(C)CCOC.CC.
What is the InChIKey of ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine?
The InChIKey is NZAZAXIYTLNZOE-NAFXZHHSSA-N. The full InChI is InChI=1S/C12H21NO.C2H6/c1-10(2)6-7-11(3)13-12(4)8-9-14-5;1-2/h6-7,12-13H,1,3,8-9H2,2,4-5H3;1-2H3/b7-6-;.
What are the key properties of ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine?
ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine has a molecular weight of 225.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-(4-methoxybutan-2-yl)-5-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 153333971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).