N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline

C17H17N — CID 176780213

IUPACN-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
SMILESCc1cc(C)cc(C#CCNc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-14-11-15(2)13-16(12-14)7-6-10-18-17-8-4-3-5-9-17/h3-5,8-9,11-13,18H,10H2,1-2H3
InChIKeyOZDDLAFJVFSHML-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.77
Rot. Bonds2

About N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline

N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline (PubChem CID 176780213) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
PubChem CID176780213
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC NameN-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline
SMILESCc1cc(C)cc(C#CCNc2ccccc2)c1
InChIInChI=1S/C17H17N/c1-14-11-15(2)13-16(12-14)7-6-10-18-17-8-4-3-5-9-17/h3-5,8-9,11-13,18H,10H2,1-2H3
InChIKeyOZDDLAFJVFSHML-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
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
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
CID 104726759
4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 134537594
4-(difluoromethoxy)-N-(3-phenylprop-2-ynyl)aniline
CID 62340699
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline?
The IUPAC name of N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline (CID 176780213) is N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline.
What is the SMILES notation for N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline?
The canonical SMILES for N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline is Cc1cc(C)cc(C#CCNc2ccccc2)c1.
What is the InChIKey of N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline?
The InChIKey is OZDDLAFJVFSHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-14-11-15(2)13-16(12-14)7-6-10-18-17-8-4-3-5-9-17/h3-5,8-9,11-13,18H,10H2,1-2H3.
What are the key properties of N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline?
N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline has a molecular weight of 235.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylphenyl)prop-2-ynyl]aniline is sourced from PubChem (CID 176780213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).