N-but-3-ynyl-4-propoxyaniline

C13H17NO — CID 63655083

IUPACN-but-3-ynyl-4-propoxyaniline
SMILESC#CCCNc1ccc(OCCC)cc1
InChIInChI=1S/C13H17NO/c1-3-5-10-14-12-6-8-13(9-7-12)15-11-4-2/h1,6-9,14H,4-5,10-11H2,2H3
InChIKeyNXQNOKHXMRVHSF-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.91
Rot. Bonds6

About N-but-3-ynyl-4-propoxyaniline

N-but-3-ynyl-4-propoxyaniline (PubChem CID 63655083) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-but-3-ynyl-4-propoxyaniline.

Molecular Properties

Compound NameN-but-3-ynyl-4-propoxyaniline
PubChem CID63655083
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-but-3-ynyl-4-propoxyaniline
SMILESC#CCCNc1ccc(OCCC)cc1
InChIInChI=1S/C13H17NO/c1-3-5-10-14-12-6-8-13(9-7-12)15-11-4-2/h1,6-9,14H,4-5,10-11H2,2H3
InChIKeyNXQNOKHXMRVHSF-UHFFFAOYSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
4-butoxy-N-butylaniline
CID 15112153
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
2-(4-propoxyanilino)ethanesulfonamide
CID 114384994
3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
CID 112753914
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
N'-(2-fluorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54810146
N-[3-(2-chlorophenyl)propyl]-4-propoxyaniline
CID 54799488

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-4-propoxyaniline?
The IUPAC name of N-but-3-ynyl-4-propoxyaniline (CID 63655083) is N-but-3-ynyl-4-propoxyaniline.
What is the SMILES notation for N-but-3-ynyl-4-propoxyaniline?
The canonical SMILES for N-but-3-ynyl-4-propoxyaniline is C#CCCNc1ccc(OCCC)cc1.
What is the InChIKey of N-but-3-ynyl-4-propoxyaniline?
The InChIKey is NXQNOKHXMRVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-5-10-14-12-6-8-13(9-7-12)15-11-4-2/h1,6-9,14H,4-5,10-11H2,2H3.
What are the key properties of N-but-3-ynyl-4-propoxyaniline?
N-but-3-ynyl-4-propoxyaniline has a molecular weight of 203.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-4-propoxyaniline is sourced from PubChem (CID 63655083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).