N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

C17H27BrN2O — CID 29241418

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCCOc1ccc(CNC[C@H]2CCCN2CC)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-3-10-21-17-8-7-14(11-16(17)18)12-19-13-15-6-5-9-20(15)4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyLHXIJUQVFFASJN-OAHLLOKOSA-N
MW355.32 g/mol
LogP3.81
Rot. Bonds8

About N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine

N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 29241418) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
PubChem CID29241418
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
SMILESCCCOc1ccc(CNC[C@H]2CCCN2CC)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-3-10-21-17-8-7-14(11-16(17)18)12-19-13-15-6-5-9-20(15)4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3/t15-/m1/s1
InChIKeyLHXIJUQVFFASJN-OAHLLOKOSA-N
XLogP3.81
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-4-propoxyphenyl)methyl]methanamine
CID 29241785
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628472
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628474
N-[(5-bromo-2-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241663
N-[(3,4-diethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628283
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-propoxyphenyl)methyl]methanamine
CID 29241340
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51628263
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215964
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(2-propoxynaphthalen-1-yl)methyl]methanamine
CID 29241758
N-[(3,5-dibromo-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 51985959
1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;dihydrochloride
CID 17213871

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine (CID 29241418) is N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is CCCOc1ccc(CNC[C@H]2CCCN2CC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
The InChIKey is LHXIJUQVFFASJN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-10-21-17-8-7-14(11-16(17)18)12-19-13-15-6-5-9-20(15)4-2/h7-8,11,15,19H,3-6,9-10,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine?
N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 355.32 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-propoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 29241418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).