N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine

C14H21NO — CID 103527853

IUPACN-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCCOc1cccc(CNCC=C(C)C)c1
InChIInChI=1S/C14H21NO/c1-4-16-14-7-5-6-13(10-14)11-15-9-8-12(2)3/h5-8,10,15H,4,9,11H2,1-3H3
InChIKeyPOVVEMWTPNWGKN-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.14
Rot. Bonds6

About N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine

N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527853) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527853
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC NameN-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCCOc1cccc(CNCC=C(C)C)c1
InChIInChI=1S/C14H21NO/c1-4-16-14-7-5-6-13(10-14)11-15-9-8-12(2)3/h5-8,10,15H,4,9,11H2,1-3H3
InChIKeyPOVVEMWTPNWGKN-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(Z)-4-[(3-ethoxyphenyl)methylamino]-2-ethylbut-2-enoic acid
CID 103240006
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
1-[(3-ethoxyphenyl)methylamino]butan-2-ol
CID 60884367
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
2-methoxy-N-[[3-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 63056746
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
N-[[3-(3-methylbut-2-enoxy)phenyl]methyl]propan-2-amine
CID 60883726
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
N-[(3-ethoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258303

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine (CID 103527853) is N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine is CCOc1cccc(CNCC=C(C)C)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is POVVEMWTPNWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-16-14-7-5-6-13(10-14)11-15-9-8-12(2)3/h5-8,10,15H,4,9,11H2,1-3H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 219.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).