N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline

C14H17N — CID 171844731

IUPACN-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C(C)=C(\C=C/C)Nc1ccccc1
InChIInChI=1S/C14H17N/c1-4-9-14(12(3)5-2)15-13-10-7-6-8-11-13/h4-11,15H,2H2,1,3H3/b9-4-,14-12+
InChIKeyRSUWTMZTZBQPJU-RVGMHUQZSA-N
MW199.30 g/mol
LogP4.13
Rot. Bonds4

About N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline

N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline (PubChem CID 171844731) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline.

Molecular Properties

Compound NameN-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline
PubChem CID171844731
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC NameN-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline
SMILESC=C/C(C)=C(\C=C/C)Nc1ccccc1
InChIInChI=1S/C14H17N/c1-4-9-14(12(3)5-2)15-13-10-7-6-8-11-13/h4-11,15H,2H2,1,3H3/b9-4-,14-12+
InChIKeyRSUWTMZTZBQPJU-RVGMHUQZSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 54.13
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 N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline?
The IUPAC name of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline (CID 171844731) is N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline.
What is the SMILES notation for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline?
The canonical SMILES for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline is C=C/C(C)=C(\C=C/C)Nc1ccccc1.
What is the InChIKey of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline?
The InChIKey is RSUWTMZTZBQPJU-RVGMHUQZSA-N. The full InChI is InChI=1S/C14H17N/c1-4-9-14(12(3)5-2)15-13-10-7-6-8-11-13/h4-11,15H,2H2,1,3H3/b9-4-,14-12+.
What are the key properties of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline?
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline has a molecular weight of 199.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]aniline is sourced from PubChem (CID 171844731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).