N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline

C18H17N — CID 175391459

IUPACN-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline
SMILESC(#C[C@H](Nc1ccccc1)c1ccccc1)C1CC1
InChIInChI=1S/C18H17N/c1-3-7-16(8-4-1)18(14-13-15-11-12-15)19-17-9-5-2-6-10-17/h1-10,15,18-19H,11-12H2/t18-/m0/s1
InChIKeyXVTMVGDLROTJTH-SFHVURJKSA-N
MW247.34 g/mol
LogP4.25
Rot. Bonds3

About N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline

N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline (PubChem CID 175391459) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline
PubChem CID175391459
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC NameN-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline
SMILESC(#C[C@H](Nc1ccccc1)c1ccccc1)C1CC1
InChIInChI=1S/C18H17N/c1-3-7-16(8-4-1)18(14-13-15-11-12-15)19-17-9-5-2-6-10-17/h1-10,15,18-19H,11-12H2/t18-/m0/s1
InChIKeyXVTMVGDLROTJTH-SFHVURJKSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline?
The IUPAC name of N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline (CID 175391459) is N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline.
What is the SMILES notation for N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline?
The canonical SMILES for N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline is C(#C[C@H](Nc1ccccc1)c1ccccc1)C1CC1.
What is the InChIKey of N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline?
The InChIKey is XVTMVGDLROTJTH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17N/c1-3-7-16(8-4-1)18(14-13-15-11-12-15)19-17-9-5-2-6-10-17/h1-10,15,18-19H,11-12H2/t18-/m0/s1.
What are the key properties of N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline?
N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline has a molecular weight of 247.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline is sourced from PubChem (CID 175391459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).