N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine

C14H21NO — CID 107900149

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCOc1cccc([C@@H](C)NCC=C(C)C)c1
InChIInChI=1S/C14H21NO/c1-11(2)8-9-15-12(3)13-6-5-7-14(10-13)16-4/h5-8,10,12,15H,9H2,1-4H3/t12-/m1/s1
InChIKeyQRHHUXWBOVISAV-GFCCVEGCSA-N
MW219.33 g/mol
LogP3.31
Rot. Bonds5

About N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine

N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine (PubChem CID 107900149) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
PubChem CID107900149
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine
SMILESCOc1cccc([C@@H](C)NCC=C(C)C)c1
InChIInChI=1S/C14H21NO/c1-11(2)8-9-15-12(3)13-6-5-7-14(10-13)16-4/h5-8,10,12,15H,9H2,1-4H3/t12-/m1/s1
InChIKeyQRHHUXWBOVISAV-GFCCVEGCSA-N
XLogP3.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.31
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-[(1S)-1-(3-methylbut-2-enylamino)ethyl]phenol
CID 122156905
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methylbut-2-en-1-amine
CID 103578383
N-[1-(3-methoxyphenyl)ethyl]-3-(3-methylphenyl)prop-2-en-1-amine
CID 57174286
1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81373116
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-1-ol
CID 104881509
1-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 81373628
4-[[1-(3-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106126753
(E)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methyl-3-phenylprop-2-en-1-amine
CID 66895858
N-[1-(3-methoxyphenyl)ethyl]-3-methylbutan-1-amine
CID 43193047
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
2-chloro-N-[(1R)-1-(3-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 81373833

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine (CID 107900149) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine is COc1cccc([C@@H](C)NCC=C(C)C)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine?
The InChIKey is QRHHUXWBOVISAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO/c1-11(2)8-9-15-12(3)13-6-5-7-14(10-13)16-4/h5-8,10,12,15H,9H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine has a molecular weight of 219.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 107900149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).