(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride

C14H22ClN — CID 171201850

IUPAC(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21N.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)14(2,3)4;/h5,7-10,13H,1,6,15H2,2-4H3;1H/t13-;/m1./s1
InChIKeyKOKZWTSRRVKJEW-BTQNPOSSSA-N
MW239.79 g/mol
LogP3.98
Rot. Bonds3

About (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride

(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171201850) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171201850
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21N.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)14(2,3)4;/h5,7-10,13H,1,6,15H2,2-4H3;1H/t13-;/m1./s1
InChIKeyKOKZWTSRRVKJEW-BTQNPOSSSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.98
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

1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
(1S)-1-(4-tert-butylphenyl)pent-4-en-1-amine
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(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
CID 171214813
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
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(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
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CID 171217719
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
CID 171221389
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4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
CID 55270314
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
(1S)-1-(4-tert-butylphenyl)butan-1-amine;hydrochloride
CID 50999225
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride (CID 171201850) is (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is KOKZWTSRRVKJEW-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H21N.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)14(2,3)4;/h5,7-10,13H,1,6,15H2,2-4H3;1H/t13-;/m1./s1.
What are the key properties of (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 239.79 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171201850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).