N-ethynyl-3-propylaniline

C11H13N — CID 141476226

IUPACN-ethynyl-3-propylaniline
SMILESC#CNc1cccc(CCC)c1
InChIInChI=1S/C11H13N/c1-3-6-10-7-5-8-11(9-10)12-4-2/h2,5,7-9,12H,3,6H2,1H3
InChIKeyBUJSLJBGMQQMTR-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.64
Rot. Bonds3

About N-ethynyl-3-propylaniline

N-ethynyl-3-propylaniline (PubChem CID 141476226) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-ethynyl-3-propylaniline.

Molecular Properties

Compound NameN-ethynyl-3-propylaniline
PubChem CID141476226
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-ethynyl-3-propylaniline
SMILESC#CNc1cccc(CCC)c1
InChIInChI=1S/C11H13N/c1-3-6-10-7-5-8-11(9-10)12-4-2/h2,5,7-9,12H,3,6H2,1H3
InChIKeyBUJSLJBGMQQMTR-UHFFFAOYSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-oxido-3-propylaniline
CID 142022424
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
(3-pentylphenyl)hydrazine
CID 70445583
N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545552
3-propylbenzonitrile
CID 18415311
N-ethyl-3-(2-methoxyethyl)aniline
CID 151111867
1-phenyl-3-propylbenzene
CID 4110465
N-ethyl-3-(3-propylphenyl)prop-2-yn-1-amine
CID 114498011
3-(3-propylphenyl)pentan-3-ol
CID 116542305
ethane;3-propylaniline;vanadium
CID 143596420
1-(3-bromopropyl)-3-propylbenzene
CID 116545899

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-3-propylaniline?
The IUPAC name of N-ethynyl-3-propylaniline (CID 141476226) is N-ethynyl-3-propylaniline.
What is the SMILES notation for N-ethynyl-3-propylaniline?
The canonical SMILES for N-ethynyl-3-propylaniline is C#CNc1cccc(CCC)c1.
What is the InChIKey of N-ethynyl-3-propylaniline?
The InChIKey is BUJSLJBGMQQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-6-10-7-5-8-11(9-10)12-4-2/h2,5,7-9,12H,3,6H2,1H3.
What are the key properties of N-ethynyl-3-propylaniline?
N-ethynyl-3-propylaniline has a molecular weight of 159.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-3-propylaniline is sourced from PubChem (CID 141476226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).