N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline

C16H16ClN — CID 150300077

IUPACN-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESC=CC=C(Cl)C1(Nc2ccccc2)C=CC=CC1
InChIInChI=1S/C16H16ClN/c1-2-9-15(17)16(12-7-4-8-13-16)18-14-10-5-3-6-11-14/h2-12,18H,1,13H2
InChIKeyGJKNOEIPRASSPX-UHFFFAOYSA-N
MW257.76 g/mol
LogP4.66
Rot. Bonds4

About N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline

N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 150300077) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline
PubChem CID150300077
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC NameN-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESC=CC=C(Cl)C1(Nc2ccccc2)C=CC=CC1
InChIInChI=1S/C16H16ClN/c1-2-9-15(17)16(12-7-4-8-13-16)18-14-10-5-3-6-11-14/h2-12,18H,1,13H2
InChIKeyGJKNOEIPRASSPX-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.66
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-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline (CID 150300077) is N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline is C=CC=C(Cl)C1(Nc2ccccc2)C=CC=CC1.
What is the InChIKey of N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is GJKNOEIPRASSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c1-2-9-15(17)16(12-7-4-8-13-16)18-14-10-5-3-6-11-14/h2-12,18H,1,13H2.
What are the key properties of N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline?
N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 257.76 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 150300077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).