1-(4-amino-2-chlorophenyl)dodecan-1-one

C18H28ClNO — CID 65426442

IUPAC1-(4-amino-2-chlorophenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-13-12-15(20)14-17(16)19/h12-14H,2-11,20H2,1H3
InChIKeyWQOWMMORNRAYOL-UHFFFAOYSA-N
MW309.88 g/mol
LogP6.03
Rot. Bonds11

About 1-(4-amino-2-chlorophenyl)dodecan-1-one

1-(4-amino-2-chlorophenyl)dodecan-1-one (PubChem CID 65426442) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)dodecan-1-one
PubChem CID65426442
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-(4-amino-2-chlorophenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C18H28ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-13-12-15(20)14-17(16)19/h12-14H,2-11,20H2,1H3
InChIKeyWQOWMMORNRAYOL-UHFFFAOYSA-N
XLogP6.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.88
LogP ≤ 56.03
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'}

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Related Compounds

1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(4-amino-2-chlorophenyl)-3-chloropropan-1-one
CID 118818913
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(2,4-dichlorophenyl)decane-1,3-dione
CID 43321487
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
[2-(4-amino-2-chlorophenyl)-2-oxoethyl]-trimethylazanium chloride
CID 22766724
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)dodecan-1-one?
The IUPAC name of 1-(4-amino-2-chlorophenyl)dodecan-1-one (CID 65426442) is 1-(4-amino-2-chlorophenyl)dodecan-1-one.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)dodecan-1-one?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)dodecan-1-one?
The InChIKey is WQOWMMORNRAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-2-3-4-5-6-7-8-9-10-11-18(21)16-13-12-15(20)14-17(16)19/h12-14H,2-11,20H2,1H3.
What are the key properties of 1-(4-amino-2-chlorophenyl)dodecan-1-one?
1-(4-amino-2-chlorophenyl)dodecan-1-one has a molecular weight of 309.88 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)dodecan-1-one is sourced from PubChem (CID 65426442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).