(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine

C16H19NO — CID 171232576

IUPAC(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(OC)ccc2ccccc12
InChIInChI=1S/C16H19NO/c1-11(2)10-14(17)16-13-7-5-4-6-12(13)8-9-15(16)18-3/h4-9,14H,1,10,17H2,2-3H3/t14-/m0/s1
InChIKeyZIIXMKFKJSCIEO-AWEZNQCLSA-N
MW241.33 g/mol
LogP3.81
Rot. Bonds4

About (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine

(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine (PubChem CID 171232576) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
PubChem CID171232576
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(OC)ccc2ccccc12
InChIInChI=1S/C16H19NO/c1-11(2)10-14(17)16-13-7-5-4-6-12(13)8-9-15(16)18-3/h4-9,14H,1,10,17H2,2-3H3/t14-/m0/s1
InChIKeyZIIXMKFKJSCIEO-AWEZNQCLSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.81
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

3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
methyl (3S)-3-amino-3-(2-methoxynaphthalen-1-yl)propanoate
CID 61150374
(1S)-1-(2-methoxynaphthalen-1-yl)propane-1,3-diamine;hydrochloride
CID 171232538
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-chloro-3-methoxyphenol
CID 171257550
(3R)-3-amino-3-(2-methoxynaphthalen-1-yl)propanenitrile;hydrochloride
CID 171260616
(1R)-3,3,3-trifluoro-1-(2-methoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171212938
(1R)-4,4,4-trifluoro-1-(2-methoxynaphthalen-1-yl)butan-1-amine
CID 171212939
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1R)-1-(2-methoxynaphthalen-1-yl)pentane-1,5-diamine;hydrochloride
CID 171212923
(1R)-2-cyclopropyl-1-(2-methoxynaphthalen-1-yl)ethanamine;hydrochloride
CID 171212937
4-[(1S)-1-amino-3-methylbut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221972

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine (CID 171232576) is (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1c(OC)ccc2ccccc12.
What is the InChIKey of (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine?
The InChIKey is ZIIXMKFKJSCIEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(2)10-14(17)16-13-7-5-4-6-12(13)8-9-15(16)18-3/h4-9,14H,1,10,17H2,2-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine?
(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine has a molecular weight of 241.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171232576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).