1-(4-amino-3-chlorophenyl)oct-7-en-1-one

C14H18ClNO — CID 107010902

IUPAC1-(4-amino-3-chlorophenyl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-2-3-4-5-6-7-14(17)11-8-9-13(16)12(15)10-11/h2,8-10H,1,3-7,16H2
InChIKeyZJZXDANAYPGWNY-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.24
Rot. Bonds7

About 1-(4-amino-3-chlorophenyl)oct-7-en-1-one

1-(4-amino-3-chlorophenyl)oct-7-en-1-one (PubChem CID 107010902) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)oct-7-en-1-one
PubChem CID107010902
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name1-(4-amino-3-chlorophenyl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c1-2-3-4-5-6-7-14(17)11-8-9-13(16)12(15)10-11/h2,8-10H,1,3-7,16H2
InChIKeyZJZXDANAYPGWNY-UHFFFAOYSA-N
XLogP4.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
1-(4-amino-3-bromophenyl)pent-4-en-1-one
CID 116582002
1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one
CID 116581916
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
1-(furan-3-yl)oct-7-en-1-one
CID 107008234
CID 10950068
CID 10950068
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
1-(3-chloro-4-pyridinyl)oct-7-en-1-one
CID 107011107
1-(5-iodothiophen-3-yl)oct-7-en-1-one
CID 107011173

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)oct-7-en-1-one?
The IUPAC name of 1-(4-amino-3-chlorophenyl)oct-7-en-1-one (CID 107010902) is 1-(4-amino-3-chlorophenyl)oct-7-en-1-one.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)oct-7-en-1-one?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)oct-7-en-1-one is C=CCCCCCC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)oct-7-en-1-one?
The InChIKey is ZJZXDANAYPGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-2-3-4-5-6-7-14(17)11-8-9-13(16)12(15)10-11/h2,8-10H,1,3-7,16H2.
What are the key properties of 1-(4-amino-3-chlorophenyl)oct-7-en-1-one?
1-(4-amino-3-chlorophenyl)oct-7-en-1-one has a molecular weight of 251.76 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)oct-7-en-1-one is sourced from PubChem (CID 107010902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).