ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine

C13H27NO — CID 143108392

IUPACethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine
SMILESCC.CCCN/C(=C/C=C(\C)OC)CC
InChIInChI=1S/C11H21NO.C2H6/c1-5-9-12-11(6-2)8-7-10(3)13-4;1-2/h7-8,12H,5-6,9H2,1-4H3;1-2H3/b10-7+,11-8+;
InChIKeyYOJVUVPQRFCFIC-YXFMPUTOSA-N
MW213.36 g/mol
LogP3.86
Rot. Bonds6

About ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine

ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine (PubChem CID 143108392) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine.

Molecular Properties

Compound Nameethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine
PubChem CID143108392
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine
SMILESCC.CCCN/C(=C/C=C(\C)OC)CC
InChIInChI=1S/C11H21NO.C2H6/c1-5-9-12-11(6-2)8-7-10(3)13-4;1-2/h7-8,12H,5-6,9H2,1-4H3;1-2H3/b10-7+,11-8+;
InChIKeyYOJVUVPQRFCFIC-YXFMPUTOSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-6-ethoxy-N-ethyl-2,4-difluoroocta-3,5-dien-3-amine
CID 139566315
4-methoxy-N-methylcyclohexa-1,3-dien-1-amine
CID 68056392
(3E,5E)-6-methoxy-N-(3-methylpentyl)hepta-3,5-dien-3-amine
CID 88997159
5-methoxy-N-propan-2-ylcyclohexa-1,5-dien-1-amine
CID 90162925
N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine
CID 130461757
(3E,5E)-6-methoxy-3-N-methyl-2-N-prop-2-ynylhepta-3,5-diene-2,3-diamine
CID 134239756
(3E)-N-ethyl-5-methoxyhexa-3,5-dien-3-amine
CID 134333921
(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
(3E)-5-methoxy-N-propylhexa-3,5-dien-3-amine
CID 134334085
4-ethoxy-N-propylcyclohepta-1,3,6-trien-1-amine
CID 137398826
(3E)-N-ethyl-4-methoxypenta-1,3-dien-2-amine
CID 139356872
N-ethyl-2-methoxycyclopenta-1,3-dien-1-amine
CID 140101398

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine?
The IUPAC name of ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine (CID 143108392) is ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine.
What is the SMILES notation for ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine?
The canonical SMILES for ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine is CC.CCCN/C(=C/C=C(\C)OC)CC.
What is the InChIKey of ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine?
The InChIKey is YOJVUVPQRFCFIC-YXFMPUTOSA-N. The full InChI is InChI=1S/C11H21NO.C2H6/c1-5-9-12-11(6-2)8-7-10(3)13-4;1-2/h7-8,12H,5-6,9H2,1-4H3;1-2H3/b10-7+,11-8+;.
What are the key properties of ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine?
ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine has a molecular weight of 213.36 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-6-methoxy-N-propylhepta-3,5-dien-3-amine is sourced from PubChem (CID 143108392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).