ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine

C18H27N — CID 142957611

IUPACethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine
SMILESC=C(Cc1ccccc1)NC(/C=C\CC)=C/C.CC
InChIInChI=1S/C16H21N.C2H6/c1-4-6-12-16(5-2)17-14(3)13-15-10-8-7-9-11-15;1-2/h5-12,17H,3-4,13H2,1-2H3;1-2H3/b12-6-,16-5+;
InChIKeyPJRNLWNKXCRZLK-MPCOYTMJSA-N
MW257.42 g/mol
LogP5.23
Rot. Bonds6

About ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine

ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine (PubChem CID 142957611) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine.

Molecular Properties

Compound Nameethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine
PubChem CID142957611
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Nameethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine
SMILESC=C(Cc1ccccc1)NC(/C=C\CC)=C/C.CC
InChIInChI=1S/C16H21N.C2H6/c1-4-6-12-16(5-2)17-14(3)13-15-10-8-7-9-11-15;1-2/h5-12,17H,3-4,13H2,1-2H3;1-2H3/b12-6-,16-5+;
InChIKeyPJRNLWNKXCRZLK-MPCOYTMJSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.23
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;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine?
The IUPAC name of ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine (CID 142957611) is ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine.
What is the SMILES notation for ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine?
The canonical SMILES for ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine is C=C(Cc1ccccc1)NC(/C=C\CC)=C/C.CC.
What is the InChIKey of ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine?
The InChIKey is PJRNLWNKXCRZLK-MPCOYTMJSA-N. The full InChI is InChI=1S/C16H21N.C2H6/c1-4-6-12-16(5-2)17-14(3)13-15-10-8-7-9-11-15;1-2/h5-12,17H,3-4,13H2,1-2H3;1-2H3/b12-6-,16-5+;.
What are the key properties of ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine?
ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine has a molecular weight of 257.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-N-(3-phenylprop-1-en-2-yl)hepta-2,4-dien-3-amine is sourced from PubChem (CID 142957611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).