3-iodo-N-(3-phenylprop-2-ynyl)aniline

C15H12IN — CID 62340514

IUPAC3-iodo-N-(3-phenylprop-2-ynyl)aniline
SMILESIc1cccc(NCC#Cc2ccccc2)c1
InChIInChI=1S/C15H12IN/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,11H2
InChIKeyLEKOSEVOJXENAN-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.75
Rot. Bonds2

About 3-iodo-N-(3-phenylprop-2-ynyl)aniline

3-iodo-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 62340514) has the molecular formula C15H12IN and a molecular weight of 333.17 g/mol. Its IUPAC name is 3-iodo-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name3-iodo-N-(3-phenylprop-2-ynyl)aniline
PubChem CID62340514
Molecular FormulaC15H12IN
Molecular Weight333.17 g/mol
Exact Mass333.00
IUPAC Name3-iodo-N-(3-phenylprop-2-ynyl)aniline
SMILESIc1cccc(NCC#Cc2ccccc2)c1
InChIInChI=1S/C15H12IN/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,11H2
InChIKeyLEKOSEVOJXENAN-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
CID 176780213
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
3-N,3-N,4-trimethyl-1-N-(3-phenylprop-2-ynyl)benzene-1,3-diamine
CID 115378046
2-chloro-5-(3-phenylprop-2-ynylamino)benzoic acid
CID 17058462
4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
4-bromo-N-(3-phenylprop-2-ynyl)-3-(trifluoromethyl)aniline
CID 64854742
2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 107598980
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
N-(3-phenylprop-2-ynyl)naphthalen-1-amine
CID 62340347
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 3-iodo-N-(3-phenylprop-2-ynyl)aniline (CID 62340514) is 3-iodo-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 3-iodo-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 3-iodo-N-(3-phenylprop-2-ynyl)aniline is Ic1cccc(NCC#Cc2ccccc2)c1.
What is the InChIKey of 3-iodo-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is LEKOSEVOJXENAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN/c16-14-9-4-10-15(12-14)17-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12,17H,11H2.
What are the key properties of 3-iodo-N-(3-phenylprop-2-ynyl)aniline?
3-iodo-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 333.17 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 62340514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).