2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline

C16H14ClNO — CID 62339525

IUPAC2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1ccc(Cl)c(NCC#Cc2ccccc2)c1
InChIInChI=1S/C16H14ClNO/c1-19-14-9-10-15(17)16(12-14)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3
InChIKeyKTORHHFPPCONHL-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.81
Rot. Bonds3

About 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline

2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62339525) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62339525
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1ccc(Cl)c(NCC#Cc2ccccc2)c1
InChIInChI=1S/C16H14ClNO/c1-19-14-9-10-15(17)16(12-14)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3
InChIKeyKTORHHFPPCONHL-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
CID 104726759
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
2-chloro-5-methoxy-N-(3-phenylprop-2-enyl)aniline
CID 76997582
2-chloro-5-methoxy-N-(3-phenylbutyl)aniline
CID 63453629
N-but-3-ynyl-2-chloro-5-methoxyaniline
CID 63655270
2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
2-(2-chloro-5-methoxyanilino)-N-phenylacetamide
CID 47408313
2-chloro-N-[(2,5-dichlorophenyl)methyl]-5-methoxyaniline
CID 65315824
2-chloro-5-methoxy-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 112588961
1-chloro-3-(2-chloro-5-methoxyanilino)propan-2-ol
CID 168636469
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
2-chloro-N-(furan-3-ylmethyl)-5-methoxyaniline
CID 63204279

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline (CID 62339525) is 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline is COc1ccc(Cl)c(NCC#Cc2ccccc2)c1.
What is the InChIKey of 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is KTORHHFPPCONHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-19-14-9-10-15(17)16(12-14)18-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12,18H,11H2,1H3.
What are the key properties of 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 271.75 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62339525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).