3-amino-4,5-dichloro-N-hex-5-ynylbenzamide

C13H14Cl2N2O — CID 106208113

IUPAC3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-2-3-4-5-6-17-13(18)9-7-10(14)12(15)11(16)8-9/h1,7-8H,3-6,16H2,(H,17,18)
InChIKeyVJXKCAHPHXYNDN-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.11
Rot. Bonds5

About 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide

3-amino-4,5-dichloro-N-hex-5-ynylbenzamide (PubChem CID 106208113) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide.

Molecular Properties

Compound Name3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
PubChem CID106208113
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
SMILESC#CCCCCNC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-2-3-4-5-6-17-13(18)9-7-10(14)12(15)11(16)8-9/h1,7-8H,3-6,16H2,(H,17,18)
InChIKeyVJXKCAHPHXYNDN-UHFFFAOYSA-N
XLogP3.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.11
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
3-amino-4-bromo-N-hex-5-ynylbenzamide
CID 106208187
N-(2-acetamidoethyl)-3-amino-4,5-dichlorobenzamide
CID 61095227
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
3-amino-4,5-dichloro-N-(3-methylbutyl)benzamide
CID 61092538
4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
3-amino-4,5-dichloro-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123513
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
5-amino-N-hex-5-ynyl-2,4-dimethylbenzamide
CID 114158330

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide?
The IUPAC name of 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide (CID 106208113) is 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide.
What is the SMILES notation for 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide?
The canonical SMILES for 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide is C#CCCCCNC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide?
The InChIKey is VJXKCAHPHXYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-2-3-4-5-6-17-13(18)9-7-10(14)12(15)11(16)8-9/h1,7-8H,3-6,16H2,(H,17,18).
What are the key properties of 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide?
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide has a molecular weight of 285.17 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dichloro-N-hex-5-ynylbenzamide is sourced from PubChem (CID 106208113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).