3-amino-2-chloro-N-pent-4-ynylbenzamide

C12H13ClN2O — CID 106219785

IUPAC3-amino-2-chloro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8,14H2,(H,15,16)
InChIKeySRZNTQUNOWQQJN-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.07
Rot. Bonds4

About 3-amino-2-chloro-N-pent-4-ynylbenzamide

3-amino-2-chloro-N-pent-4-ynylbenzamide (PubChem CID 106219785) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-amino-2-chloro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-pent-4-ynylbenzamide
PubChem CID106219785
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-amino-2-chloro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C12H13ClN2O/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8,14H2,(H,15,16)
InChIKeySRZNTQUNOWQQJN-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.07
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-amino-2-hydroxy-N-pent-4-ynylbenzamide
CID 106219804
2-chloro-3-fluoro-N-pent-4-ynylbenzamide
CID 103708843
3-amino-2-bromo-N-pent-4-ynylbenzamide
CID 106219842
3-amino-N-hex-5-ynyl-2-hydroxybenzamide
CID 114158327
2-chloro-3-fluoro-N-hex-5-ynylbenzamide
CID 103757958
3-amino-2-chloro-N-(3-ethoxypropyl)benzamide
CID 112574223
3-amino-2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 106033172
2-iodo-N-pent-4-ynylbenzamide
CID 103709110
3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 112575773
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
3-amino-2-chloro-N-[2-(furan-2-yl)ethyl]benzamide
CID 112575697
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-pent-4-ynylbenzamide?
The IUPAC name of 3-amino-2-chloro-N-pent-4-ynylbenzamide (CID 106219785) is 3-amino-2-chloro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3-amino-2-chloro-N-pent-4-ynylbenzamide?
The canonical SMILES for 3-amino-2-chloro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cccc(N)c1Cl.
What is the InChIKey of 3-amino-2-chloro-N-pent-4-ynylbenzamide?
The InChIKey is SRZNTQUNOWQQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-3-4-8-15-12(16)9-6-5-7-10(14)11(9)13/h1,5-7H,3-4,8,14H2,(H,15,16).
What are the key properties of 3-amino-2-chloro-N-pent-4-ynylbenzamide?
3-amino-2-chloro-N-pent-4-ynylbenzamide has a molecular weight of 236.70 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 106219785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).