N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine

C16H25NO2 — CID 78804015

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine
SMILESC=CCOc1ccc(CNC(CC)CC)cc1OC
InChIInChI=1S/C16H25NO2/c1-5-10-19-15-9-8-13(11-16(15)18-4)12-17-14(6-2)7-3/h5,8-9,11,14,17H,1,6-7,10,12H2,2-4H3
InChIKeyCGPUVVXULPFVIY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.54
Rot. Bonds9

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine (PubChem CID 78804015) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine
PubChem CID78804015
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine
SMILESC=CCOc1ccc(CNC(CC)CC)cc1OC
InChIInChI=1S/C16H25NO2/c1-5-10-19-15-9-8-13(11-16(15)18-4)12-17-14(6-2)7-3/h5,8-9,11,14,17H,1,6-7,10,12H2,2-4H3
InChIKeyCGPUVVXULPFVIY-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
3-[(3,4-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449243
4-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 66525608
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
CID 4721038
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
CID 17365870
3-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 17206660
2-ethyl-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126123547

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine (CID 78804015) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine is C=CCOc1ccc(CNC(CC)CC)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The InChIKey is CGPUVVXULPFVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-10-19-15-9-8-13(11-16(15)18-4)12-17-14(6-2)7-3/h5,8-9,11,14,17H,1,6-7,10,12H2,2-4H3.
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine has a molecular weight of 263.38 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 78804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).