N-(dicyclopropylmethyl)-3-ethynylaniline

C15H17N — CID 43173307

IUPACN-(dicyclopropylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NC(C2CC2)C2CC2)c1
InChIInChI=1S/C15H17N/c1-2-11-4-3-5-14(10-11)16-15(12-6-7-12)13-8-9-13/h1,3-5,10,12-13,15-16H,6-9H2
InChIKeyJEJVKUSSBRYZPG-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.27
Rot. Bonds4

About N-(dicyclopropylmethyl)-3-ethynylaniline

N-(dicyclopropylmethyl)-3-ethynylaniline (PubChem CID 43173307) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-3-ethynylaniline
PubChem CID43173307
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC NameN-(dicyclopropylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NC(C2CC2)C2CC2)c1
InChIInChI=1S/C15H17N/c1-2-11-4-3-5-14(10-11)16-15(12-6-7-12)13-8-9-13/h1,3-5,10,12-13,15-16H,6-9H2
InChIKeyJEJVKUSSBRYZPG-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.27
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

3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 93282608
N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline
CID 43755560
2-cyclopropyl-2-[(3-ethynylphenyl)carbamoylamino]acetic acid
CID 62697749
N-(dicyclopropylmethyl)-3-pyrrol-1-ylaniline
CID 43733049
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
N-chloro-3-ethynylaniline
CID 121296947
N-cyclohexyl-2-(3-ethynylanilino)propanamide
CID 43114037
N-[1-(1-ethylpiperidin-3-yl)ethyl]-3-ethynylaniline
CID 43307335
N-(dicyclopropylmethyl)-3-methylsulfonylaniline
CID 54861516
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
trans-(1S,2S)-2-(3-ethynylanilino)cyclohexan-1-ol
CID 102730833

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-3-ethynylaniline?
The IUPAC name of N-(dicyclopropylmethyl)-3-ethynylaniline (CID 43173307) is N-(dicyclopropylmethyl)-3-ethynylaniline.
What is the SMILES notation for N-(dicyclopropylmethyl)-3-ethynylaniline?
The canonical SMILES for N-(dicyclopropylmethyl)-3-ethynylaniline is C#Cc1cccc(NC(C2CC2)C2CC2)c1.
What is the InChIKey of N-(dicyclopropylmethyl)-3-ethynylaniline?
The InChIKey is JEJVKUSSBRYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-11-4-3-5-14(10-11)16-15(12-6-7-12)13-8-9-13/h1,3-5,10,12-13,15-16H,6-9H2.
What are the key properties of N-(dicyclopropylmethyl)-3-ethynylaniline?
N-(dicyclopropylmethyl)-3-ethynylaniline has a molecular weight of 211.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-3-ethynylaniline is sourced from PubChem (CID 43173307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).