N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline

C13H17N — CID 174245756

IUPACN-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline
SMILESC=C[C@H](C)Nc1ccccc1/C=C/C
InChIInChI=1S/C13H17N/c1-4-8-12-9-6-7-10-13(12)14-11(3)5-2/h4-11,14H,2H2,1,3H3/b8-4+/t11-/m0/s1
InChIKeySCKZLYLNAAUREL-VUQUXZKVSA-N
MW187.29 g/mol
LogP3.71
Rot. Bonds4

About N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline

N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline (PubChem CID 174245756) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound NameN-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline
PubChem CID174245756
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline
SMILESC=C[C@H](C)Nc1ccccc1/C=C/C
InChIInChI=1S/C13H17N/c1-4-8-12-9-6-7-10-13(12)14-11(3)5-2/h4-11,14H,2H2,1,3H3/b8-4+/t11-/m0/s1
InChIKeySCKZLYLNAAUREL-VUQUXZKVSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-en-2-yl-2-methylaniline
CID 14765790
[2-[(E)-prop-1-enyl]phenyl]hydrazine
CID 134447305
N-(2-prop-1-enylphenyl)hydroxylamine
CID 57180456
N-ethyl-2-[(Z)-prop-1-enyl]aniline
CID 145027913
N-but-3-en-2-yl-2-(2-methoxyethyl)aniline
CID 107908300
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
2-(propan-2-ylamino)thiobenzaldehyde
CID 145152570
2-methylprop-1-ene;1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 144743897
N-but-3-en-2-yl-3-iodoaniline
CID 107906518
1-phenyl-2-[(Z)-prop-1-enyl]benzene
CID 143027726
N-but-3-en-2-yl-5-chloro-2-methylaniline
CID 107906214

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline?
The IUPAC name of N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline (CID 174245756) is N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline?
The canonical SMILES for N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline is C=C[C@H](C)Nc1ccccc1/C=C/C.
What is the InChIKey of N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline?
The InChIKey is SCKZLYLNAAUREL-VUQUXZKVSA-N. The full InChI is InChI=1S/C13H17N/c1-4-8-12-9-6-7-10-13(12)14-11(3)5-2/h4-11,14H,2H2,1,3H3/b8-4+/t11-/m0/s1.
What are the key properties of N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline?
N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline has a molecular weight of 187.29 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-but-3-en-2-yl]-2-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 174245756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).