N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine

C13H19N — CID 81361218

IUPACN-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
SMILESC=CCCN[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H19N/c1-4-5-9-14-12(3)13-8-6-7-11(2)10-13/h4,6-8,10,12,14H,1,5,9H2,2-3H3/t12-/m1/s1
InChIKeyCRMAPWSZEMUUOD-GFCCVEGCSA-N
MW189.30 g/mol
LogP3.22
Rot. Bonds5

About N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine

N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine (PubChem CID 81361218) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
PubChem CID81361218
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
SMILESC=CCCN[C@H](C)c1cccc(C)c1
InChIInChI=1S/C13H19N/c1-4-5-9-14-12(3)13-8-6-7-11(2)10-13/h4,6-8,10,12,14H,1,5,9H2,2-3H3/t12-/m1/s1
InChIKeyCRMAPWSZEMUUOD-GFCCVEGCSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-[(1R)-1-(3-methylphenyl)ethyl]ethane-1,2-diamine
CID 81361227
(1R)-1-(3-methylphenyl)-N-(2-phenylethyl)ethanamine
CID 81364217
N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine
CID 81404679
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
3-methoxy-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81360450
5-[1-(3-methylphenyl)ethylamino]pentan-1-ol
CID 107303118
N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 103993772
5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentan-1-ol
CID 81360778
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
(1R)-1-(3-methylphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452285

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine?
The IUPAC name of N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine (CID 81361218) is N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine?
The canonical SMILES for N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine is C=CCCN[C@H](C)c1cccc(C)c1.
What is the InChIKey of N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine?
The InChIKey is CRMAPWSZEMUUOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H19N/c1-4-5-9-14-12(3)13-8-6-7-11(2)10-13/h4,6-8,10,12,14H,1,5,9H2,2-3H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine?
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine has a molecular weight of 189.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine is sourced from PubChem (CID 81361218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).