ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine

C21H31N — CID 142397437

IUPACethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine
SMILESC=C/C=C(\C=C/C)NC1=CC=CC2C=CC=CC12.CC.CC
InChIInChI=1S/C17H19N.2C2H6/c1-3-8-15(9-4-2)18-17-13-7-11-14-10-5-6-12-16(14)17;2*1-2/h3-14,16,18H,1H2,2H3;2*1-2H3/b9-4-,15-8+;;
InChIKeyKDHZASCMVFIVQP-UEAGVLHJSA-N
MW297.49 g/mol
LogP6.09
Rot. Bonds4

About ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine

ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine (PubChem CID 142397437) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine.

Molecular Properties

Compound Nameethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine
PubChem CID142397437
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Nameethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine
SMILESC=C/C=C(\C=C/C)NC1=CC=CC2C=CC=CC12.CC.CC
InChIInChI=1S/C17H19N.2C2H6/c1-3-8-15(9-4-2)18-17-13-7-11-14-10-5-6-12-16(14)17;2*1-2/h3-14,16,18H,1H2,2H3;2*1-2H3/b9-4-,15-8+;;
InChIKeyKDHZASCMVFIVQP-UEAGVLHJSA-N
XLogP6.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine?
The IUPAC name of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine (CID 142397437) is ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine.
What is the SMILES notation for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine?
The canonical SMILES for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine is C=C/C=C(\C=C/C)NC1=CC=CC2C=CC=CC12.CC.CC.
What is the InChIKey of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine?
The InChIKey is KDHZASCMVFIVQP-UEAGVLHJSA-N. The full InChI is InChI=1S/C17H19N.2C2H6/c1-3-8-15(9-4-2)18-17-13-7-11-14-10-5-6-12-16(14)17;2*1-2/h3-14,16,18H,1H2,2H3;2*1-2H3/b9-4-,15-8+;;.
What are the key properties of ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine?
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine has a molecular weight of 297.49 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4a,8a-dihydronaphthalen-1-amine is sourced from PubChem (CID 142397437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).