methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate

C17H25NO3 — CID 106489963

IUPACmethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate
SMILESCOC(=O)C(CN)(CCCOc1ccccc1)CC1CC1
InChIInChI=1S/C17H25NO3/c1-20-16(19)17(13-18,12-14-8-9-14)10-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13,18H2,1H3
InChIKeySAMYVBBPLQFHRC-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.76
Rot. Bonds9

About methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate (PubChem CID 106489963) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate
PubChem CID106489963
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate
SMILESCOC(=O)C(CN)(CCCOc1ccccc1)CC1CC1
InChIInChI=1S/C17H25NO3/c1-20-16(19)17(13-18,12-14-8-9-14)10-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13,18H2,1H3
InChIKeySAMYVBBPLQFHRC-UHFFFAOYSA-N
XLogP2.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
CID 106489904
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)butanoate
CID 106489911
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
CID 106489927
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
1-amino-2-methyl-5-phenoxypentan-2-ol
CID 64814632
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)propanoate
CID 106490015
methyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487865
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
4-(aminomethyl)-N-(2-phenoxyethyl)cyclohexane-1-carboxamide
CID 79527047
methyl N-(3-phenoxypropanoyl)carbamate
CID 15317639
4-(4-ethylcyclohexyl)butoxybenzene
CID 144750158

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate (CID 106489963) is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate is COC(=O)C(CN)(CCCOc1ccccc1)CC1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate?
The InChIKey is SAMYVBBPLQFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-16(19)17(13-18,12-14-8-9-14)10-5-11-21-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13,18H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate?
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate has a molecular weight of 291.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate is sourced from PubChem (CID 106489963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).