(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine

C13H19N — CID 107899120

IUPAC(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CN[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H19N/c1-4-5-10-14-12(3)13-8-6-11(2)7-9-13/h4-9,12,14H,10H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyDQAKKCOGERGRAJ-ZYOFXKKJSA-N
MW189.30 g/mol
LogP3.22
Rot. Bonds4

About (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine

(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine (PubChem CID 107899120) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine
PubChem CID107899120
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine
SMILESC/C=C/CN[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C13H19N/c1-4-5-10-14-12(3)13-8-6-11(2)7-9-13/h4-9,12,14H,10H2,1-3H3/b5-4+/t12-/m1/s1
InChIKeyDQAKKCOGERGRAJ-ZYOFXKKJSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine
CID 103912955
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 107899124
(E)-N-[(1S)-1-(3-bromophenyl)ethyl]but-2-en-1-amine
CID 107899131
(E)-3-chloro-N-[1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 103912541
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
(E)-N-[1-(4-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115890056
(1S)-N-(2-methoxyethyl)-1-(4-methylphenyl)ethanamine
CID 26601188
2-methyl-3-[1-(4-methylphenyl)ethylamino]propan-1-ol
CID 65034209
(Z)-4-methyl-N-[(1S)-1-phenylethyl]pent-2-en-1-amine
CID 102078322
methyl 3-[1-(4-methylphenyl)ethylamino]propanoate
CID 43139755
(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
(1R)-N-[(4-ethylphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350057

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine (CID 107899120) is (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine is C/C=C/CN[C@H](C)c1ccc(C)cc1.
What is the InChIKey of (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine?
The InChIKey is DQAKKCOGERGRAJ-ZYOFXKKJSA-N. The full InChI is InChI=1S/C13H19N/c1-4-5-10-14-12(3)13-8-6-11(2)7-9-13/h4-9,12,14H,10H2,1-3H3/b5-4+/t12-/m1/s1.
What are the key properties of (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine?
(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine has a molecular weight of 189.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 107899120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).