1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one

C18H26N2O2 — CID 126784156

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H26N2O2/c1-3-14(2)22-17-7-5-4-6-16(17)8-9-18(21)20-11-10-15(12-19)13-20/h4-9,14-15H,3,10-13,19H2,1-2H3
InChIKeyRVLXGYZAMXXZGG-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.68
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 126784156) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID126784156
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one
SMILESCCC(C)Oc1ccccc1C=CC(=O)N1CCC(CN)C1
InChIInChI=1S/C18H26N2O2/c1-3-14(2)22-17-7-5-4-6-16(17)8-9-18(21)20-11-10-15(12-19)13-20/h4-9,14-15H,3,10-13,19H2,1-2H3
InChIKeyRVLXGYZAMXXZGG-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770036
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 126794452
(E)-3-(2-ethoxyphenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115966340
ethyl 1-[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 55527912
(E)-3-[2-[(2R)-butan-2-yl]oxyphenyl]-1-(1,1-dioxo-1,2-thiazolidin-2-yl)prop-2-en-1-one
CID 95763769
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
4-[3-(2-butan-2-yloxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126772311
(E)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 110026560
1-[3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126771752
(E)-1-[4-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 154845277
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-propan-2-yloxyphenyl)ethanone
CID 124611306

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one (CID 126784156) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one is CCC(C)Oc1ccccc1C=CC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is RVLXGYZAMXXZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-14(2)22-17-7-5-4-6-16(17)8-9-18(21)20-11-10-15(12-19)13-20/h4-9,14-15H,3,10-13,19H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-butan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 126784156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).