(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride

C14H22ClNO — CID 171214813

IUPAC(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(OC(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21NO.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)16-14(2,3)4;/h5,7-10,13H,1,6,15H2,2-4H3;1H/t13-;/m1./s1
InChIKeyJVFDCKOHSQSXPX-BTQNPOSSSA-N
MW255.79 g/mol
LogP3.86
Rot. Bonds4

About (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride

(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride (PubChem CID 171214813) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
PubChem CID171214813
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(OC(C)(C)C)cc1.Cl
InChIInChI=1S/C14H21NO.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)16-14(2,3)4;/h5,7-10,13H,1,6,15H2,2-4H3;1H/t13-;/m1./s1
InChIKeyJVFDCKOHSQSXPX-BTQNPOSSSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.86
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

(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
(1S)-1-(4-propan-2-yloxyphenyl)but-3-en-1-amine;hydrochloride
CID 171230366
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 77130956
1-(4-tert-butylphenyl)but-3-en-1-amine
CID 112693451
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
CID 171234453
(1R)-1-(4-ethylphenyl)but-3-en-1-amine;hydrochloride
CID 171211217
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719
(1R)-1-(4-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171212189
4-[(1S)-1-aminobut-3-enyl]-N,N-dimethylaniline
CID 55270314
1-(4-phenylmethoxyphenyl)but-3-en-1-amine
CID 10944951
(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-en-1-amine;hydrochloride
CID 171207711

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride (CID 171214813) is (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(OC(C)(C)C)cc1.Cl.
What is the InChIKey of (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride?
The InChIKey is JVFDCKOHSQSXPX-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H21NO.ClH/c1-5-6-13(15)11-7-9-12(10-8-11)16-14(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-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride?
(1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride has a molecular weight of 255.79 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171214813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).