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

C12H18ClN — CID 171211217

IUPAC(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(CC)cc1.Cl
InChIInChI=1S/C12H17N.ClH/c1-3-5-12(13)11-8-6-10(4-2)7-9-11;/h3,6-9,12H,1,4-5,13H2,2H3;1H/t12-;/m1./s1
InChIKeyWRGIIYFLAYDJCN-UTONKHPSSA-N
MW211.74 g/mol
LogP3.25
Rot. Bonds4

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

(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171211217) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171211217
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(CC)cc1.Cl
InChIInChI=1S/C12H17N.ClH/c1-3-5-12(13)11-8-6-10(4-2)7-9-11;/h3,6-9,12H,1,4-5,13H2,2H3;1H/t12-;/m1./s1
InChIKeyWRGIIYFLAYDJCN-UTONKHPSSA-N
XLogP3.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.25
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-ethylphenyl)pent-4-en-1-amine
CID 171211235
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-(3-ethylphenyl)but-3-en-1-amine
CID 55294318
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
1-(4-ethylphenyl)oct-7-en-1-amine
CID 107008823
4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
CID 55270314
(1R)-1-(4-ethylphenyl)ethane-1,2-diamine
CID 66516086
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
(1S)-2-cyclopropyl-1-(4-ethylphenyl)ethanamine;hydrochloride
CID 171230824
(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-ethylphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride (CID 171211217) is (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(CC)cc1.Cl.
What is the InChIKey of (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is WRGIIYFLAYDJCN-UTONKHPSSA-N. The full InChI is InChI=1S/C12H17N.ClH/c1-3-5-12(13)11-8-6-10(4-2)7-9-11;/h3,6-9,12H,1,4-5,13H2,2H3;1H/t12-;/m1./s1.
What are the key properties of (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 211.74 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171211217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).