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

C16H25NO — CID 54954351

IUPAC2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine
SMILESC=CCOc1ccccc1CNC(CC)C(C)C
InChIInChI=1S/C16H25NO/c1-5-11-18-16-10-8-7-9-14(16)12-17-15(6-2)13(3)4/h5,7-10,13,15,17H,1,6,11-12H2,2-4H3
InChIKeyZEDCVLFNKCXKPX-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.78
Rot. Bonds8

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

2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine (PubChem CID 54954351) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine
PubChem CID54954351
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine
SMILESC=CCOc1ccccc1CNC(CC)C(C)C
InChIInChI=1S/C16H25NO/c1-5-11-18-16-10-8-7-9-14(16)12-17-15(6-2)13(3)4/h5,7-10,13,15,17H,1,6,11-12H2,2-4H3
InChIKeyZEDCVLFNKCXKPX-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.78
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

(1R)-1-phenyl-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 8004461
1-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 43220851
1-N,1-N-dimethyl-2-N-[(2-prop-2-enoxyphenyl)methyl]propane-1,2-diamine
CID 82946208
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-methyl-2-[(2-prop-2-enoxyphenyl)methylamino]propanamide
CID 54950815
4-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]butan-2-amine
CID 64604622
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
N-[[2-(2-prop-2-enoxyethoxy)phenyl]methyl]propan-2-amine
CID 62442654
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
(1S)-1-(3-methylphenyl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 81369954
1-(5-chlorothiophen-2-yl)-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 43432624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The IUPAC name of 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine (CID 54954351) is 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine.
What is the SMILES notation for 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The canonical SMILES for 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine is C=CCOc1ccccc1CNC(CC)C(C)C.
What is the InChIKey of 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine?
The InChIKey is ZEDCVLFNKCXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-11-18-16-10-8-7-9-14(16)12-17-15(6-2)13(3)4/h5,7-10,13,15,17H,1,6,11-12H2,2-4H3.
What are the key properties of 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine?
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine has a molecular weight of 247.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 54954351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).