(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride

C13H20ClN — CID 171221389

IUPAC(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C13H19N.ClH/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4;/h5-9,12H,1,14H2,2-4H3;1H/t12-;/m0./s1
InChIKeyODTFJTAJHFADLG-YDALLXLXSA-N
MW225.76 g/mol
LogP3.59
Rot. Bonds2

About (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride

(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 171221389) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
PubChem CID171221389
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C13H19N.ClH/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4;/h5-9,12H,1,14H2,2-4H3;1H/t12-;/m0./s1
InChIKeyODTFJTAJHFADLG-YDALLXLXSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.59
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

(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
(1S)-1-(4-tert-butylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171246982
4-[(1S)-1-aminoprop-2-enyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217313
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
CID 171221408
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
1-pyridin-4-ylprop-2-en-1-amine
CID 55293732

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride (CID 171221389) is (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is ODTFJTAJHFADLG-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19N.ClH/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4;/h5-9,12H,1,14H2,2-4H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 225.76 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171221389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).