2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

C30H44BrN3O2 — CID 87653090

IUPAC2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\C(Cc2ccccc2N)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H43N3O2.BrH/c1-8-11-20-17-33(28(32)22(20)14-19-12-9-10-13-25(19)31)18-26(34)21-15-23(29(2,3)4)27(35)24(16-21)30(5,6)7;/h9-10,12-13,15-16,20,22,32,35H,8,11,14,17-18,31H2,1-7H3;1H/b32-28+;
InChIKeyDBHUERLKMNPYTQ-UWBDHQDESA-N
MW558.61 g/mol
LogP6.90
Rot. Bonds7

About 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide

2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (PubChem CID 87653090) has the molecular formula C30H44BrN3O2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
PubChem CID87653090
Molecular FormulaC30H44BrN3O2
Molecular Weight558.61 g/mol
Exact Mass557.26
IUPAC Name2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=C1\C(Cc2ccccc2N)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C30H43N3O2.BrH/c1-8-11-20-17-33(28(32)22(20)14-19-12-9-10-13-25(19)31)18-26(34)21-15-23(29(2,3)4)27(35)24(16-21)30(5,6)7;/h9-10,12-13,15-16,20,22,32,35H,8,11,14,17-18,31H2,1-7H3;1H/b32-28+;
InChIKeyDBHUERLKMNPYTQ-UWBDHQDESA-N
XLogP6.90
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.61
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87651263
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
CID 76556804
2-[3-[(4-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 76556802
[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide
CID 87651962
4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile
CID 76556797
4-[[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]methyl]-2,6-ditert-butylphenol;hydrobromide
CID 157210972
2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652114
(E)-4-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile;hydrochloride
CID 87651625
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4R)-2-imino-3-[4-(2-methoxyethoxy)phenyl]-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
CID 159859583
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide
CID 87652135
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486254
2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652489

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide (CID 87653090) is 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is Br.[H]/N=C1\C(Cc2ccccc2N)C(CCC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
The InChIKey is DBHUERLKMNPYTQ-UWBDHQDESA-N. The full InChI is InChI=1S/C30H43N3O2.BrH/c1-8-11-20-17-33(28(32)22(20)14-19-12-9-10-13-25(19)31)18-26(34)21-15-23(29(2,3)4)27(35)24(16-21)30(5,6)7;/h9-10,12-13,15-16,20,22,32,35H,8,11,14,17-18,31H2,1-7H3;1H/b32-28+;.
What are the key properties of 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide?
2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide has a molecular weight of 558.61 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 87653090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).