N-but-3-ynyl-2-chloro-5-methoxyaniline

C11H12ClNO — CID 63655270

IUPACN-but-3-ynyl-2-chloro-5-methoxyaniline
SMILESC#CCCNc1cc(OC)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-3-4-7-13-11-8-9(14-2)5-6-10(11)12/h1,5-6,8,13H,4,7H2,2H3
InChIKeyFJPZCKKWCYQPMY-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.78
Rot. Bonds4

About N-but-3-ynyl-2-chloro-5-methoxyaniline

N-but-3-ynyl-2-chloro-5-methoxyaniline (PubChem CID 63655270) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is N-but-3-ynyl-2-chloro-5-methoxyaniline.

Molecular Properties

Compound NameN-but-3-ynyl-2-chloro-5-methoxyaniline
PubChem CID63655270
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC NameN-but-3-ynyl-2-chloro-5-methoxyaniline
SMILESC#CCCNc1cc(OC)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-3-4-7-13-11-8-9(14-2)5-6-10(11)12/h1,5-6,8,13H,4,7H2,2H3
InChIKeyFJPZCKKWCYQPMY-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-2-chloro-5-fluoroaniline
CID 103864067
2-chloro-5-methoxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112588961
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
5-(2-chloro-5-methoxyanilino)pentanamide
CID 114281598
2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
CID 63453629
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
2-chloro-N-[(2,5-dichlorophenyl)methyl]-5-methoxyaniline
CID 65315824
2-chloro-N-[(2,5-dimethylphenyl)methyl]-5-methoxyaniline
CID 55192756
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
4-(2-chloro-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062149
1-(2-chloro-5-methoxyanilino)-2-methylbutan-2-ol
CID 114492958
5-(2-chloro-5-methoxyanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064018

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-chloro-5-methoxyaniline?
The IUPAC name of N-but-3-ynyl-2-chloro-5-methoxyaniline (CID 63655270) is N-but-3-ynyl-2-chloro-5-methoxyaniline.
What is the SMILES notation for N-but-3-ynyl-2-chloro-5-methoxyaniline?
The canonical SMILES for N-but-3-ynyl-2-chloro-5-methoxyaniline is C#CCCNc1cc(OC)ccc1Cl.
What is the InChIKey of N-but-3-ynyl-2-chloro-5-methoxyaniline?
The InChIKey is FJPZCKKWCYQPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-3-4-7-13-11-8-9(14-2)5-6-10(11)12/h1,5-6,8,13H,4,7H2,2H3.
What are the key properties of N-but-3-ynyl-2-chloro-5-methoxyaniline?
N-but-3-ynyl-2-chloro-5-methoxyaniline has a molecular weight of 209.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-chloro-5-methoxyaniline is sourced from PubChem (CID 63655270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).