(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride

C13H20ClNO — CID 171230366

IUPAC(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3;/h4,6-10,13H,1,5,14H2,2-3H3;1H/t13-;/m0./s1
InChIKeyXSKRBNSGLRTHKJ-ZOWNYOTGSA-N
MW241.76 g/mol
LogP3.47
Rot. Bonds5

About (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride

(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride (PubChem CID 171230366) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
PubChem CID171230366
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(OC(C)C)cc1.Cl
InChIInChI=1S/C13H19NO.ClH/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3;/h4,6-10,13H,1,5,14H2,2-3H3;1H/t13-;/m0./s1
InChIKeyXSKRBNSGLRTHKJ-ZOWNYOTGSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
CID 171214813
1-(4-propan-2-yloxyphenyl)but-3-enylhydrazine
CID 105269810
(1S)-1-(4-propan-2-yloxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230356
(1S)-2-cyclopropyl-1-(4-propan-2-yloxyphenyl)ethanamine;hydrochloride
CID 171230371
(1S)-1-[4-(trifluoromethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171227266
(1R)-1-(4-tert-butylphenyl)but-3-en-1-amine;hydrochloride
CID 171201850
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
N-ethyl-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine
CID 116660776
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride (CID 171230366) is (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(OC(C)C)cc1.Cl.
What is the InChIKey of (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride?
The InChIKey is XSKRBNSGLRTHKJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H19NO.ClH/c1-4-5-13(14)11-6-8-12(9-7-11)15-10(2)3;/h4,6-10,13H,1,5,14H2,2-3H3;1H/t13-;/m0./s1.
What are the key properties of (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride has a molecular weight of 241.76 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171230366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).