3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline

C15H18ClN — CID 144540020

IUPAC3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline
SMILESC=C/C=C(\C=C/C)c1c(C)cc(NC)cc1Cl
InChIInChI=1S/C15H18ClN/c1-5-7-12(8-6-2)15-11(3)9-13(17-4)10-14(15)16/h5-10,17H,1H2,2-4H3/b8-6-,12-7+
InChIKeyAXVFKDVLZQUJNV-LQNKLOEDSA-N
MW247.77 g/mol
LogP4.84
Rot. Bonds4

About 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline

3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline (PubChem CID 144540020) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline.

Molecular Properties

Compound Name3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline
PubChem CID144540020
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline
SMILESC=C/C=C(\C=C/C)c1c(C)cc(NC)cc1Cl
InChIInChI=1S/C15H18ClN/c1-5-7-12(8-6-2)15-11(3)9-13(17-4)10-14(15)16/h5-10,17H,1H2,2-4H3/b8-6-,12-7+
InChIKeyAXVFKDVLZQUJNV-LQNKLOEDSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-[(2E,4Z)-hexa-2,4-dien-3-yl]aniline
CID 163770557
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,5-dimethylimidazole
CID 130256315
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
4-benzyl-3-chloro-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridazine
CID 145472553
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methylpyridine
CID 143178055
3,5-dichloro-4-fluoro-N-methylaniline
CID 103579814
ethane;2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium;N-methylmethanamine
CID 153346752
3-chloro-N-ethenyl-4-methylaniline
CID 143627294
1-buta-1,3-dien-2-yl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene
CID 145073246
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
CID 170956162
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline?
The IUPAC name of 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline (CID 144540020) is 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline.
What is the SMILES notation for 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline?
The canonical SMILES for 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline is C=C/C=C(\C=C/C)c1c(C)cc(NC)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline?
The InChIKey is AXVFKDVLZQUJNV-LQNKLOEDSA-N. The full InChI is InChI=1S/C15H18ClN/c1-5-7-12(8-6-2)15-11(3)9-13(17-4)10-14(15)16/h5-10,17H,1H2,2-4H3/b8-6-,12-7+.
What are the key properties of 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline?
3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline has a molecular weight of 247.77 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-N,5-dimethylaniline is sourced from PubChem (CID 144540020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).