(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine

C12H17BrN2O — CID 115302526

IUPAC(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Br)c(CN2CC[C@H](N)C2)c1
InChIInChI=1S/C12H17BrN2O/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15/h2-3,6,10H,4-5,7-8,14H2,1H3/t10-/m0/s1
InChIKeyMCYLQJWPNNUZAP-JTQLQIEISA-N
MW285.19 g/mol
LogP1.99
Rot. Bonds3

About (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine (PubChem CID 115302526) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
PubChem CID115302526
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
SMILESCOc1ccc(Br)c(CN2CC[C@H](N)C2)c1
InChIInChI=1S/C12H17BrN2O/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15/h2-3,6,10H,4-5,7-8,14H2,1H3/t10-/m0/s1
InChIKeyMCYLQJWPNNUZAP-JTQLQIEISA-N
XLogP1.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966557
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
1-[[5-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 167531121
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine (CID 115302526) is (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine is COc1ccc(Br)c(CN2CC[C@H](N)C2)c1.
What is the InChIKey of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine?
The InChIKey is MCYLQJWPNNUZAP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15/h2-3,6,10H,4-5,7-8,14H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine?
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine has a molecular weight of 285.19 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 115302526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).