2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide

C18H29N3O2 — CID 120771375

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)C(C)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C18H29N3O2/c1-14-5-4-6-16(11-14)23-10-8-20-17(22)15(2)21-9-7-18(3,12-19)13-21/h4-6,11,15H,7-10,12-13,19H2,1-3H3,(H,20,22)
InChIKeyDMEUBUWRBMKFLT-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.55
Rot. Bonds7

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 120771375) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID120771375
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCNC(=O)C(C)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C18H29N3O2/c1-14-5-4-6-16(11-14)23-10-8-20-17(22)15(2)21-9-7-18(3,12-19)13-21/h4-6,11,15H,7-10,12-13,19H2,1-3H3,(H,20,22)
InChIKeyDMEUBUWRBMKFLT-UHFFFAOYSA-N
XLogP1.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
N,N-diethyl-1-[1-[2-(3-methylphenoxy)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 60603436
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 120771521
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-chlorophenoxy)ethyl]acetamide
CID 120771441
(2S)-N-[2-(3-methylphenoxy)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 30722059
(2R)-N-[2-(3-methylphenoxy)ethyl]-2-phenylsulfanylpropanamide
CID 30369620
(2S)-2-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 100843920
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzhydrylpropanamide
CID 120772324
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-(3-methoxypropyl)propanamide
CID 107160661
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 120771900
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 120771602
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-tert-butylpropanamide
CID 120771899

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 120771375) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide is Cc1cccc(OCCNC(=O)C(C)N2CCC(C)(CN)C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is DMEUBUWRBMKFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-5-4-6-16(11-14)23-10-8-20-17(22)15(2)21-9-7-18(3,12-19)13-21/h4-6,11,15H,7-10,12-13,19H2,1-3H3,(H,20,22).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 319.45 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 120771375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).