N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine

C13H12BrN5O — CID 47066472

IUPACN-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine
SMILESBrc1cccc(OCCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H12BrN5O/c14-9-2-1-3-10(6-9)20-5-4-15-12-11-13(17-7-16-11)19-8-18-12/h1-3,6-8H,4-5H2,(H2,15,16,17,18,19)
InChIKeyUQGBUOSKLCJWLC-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.61
Rot. Bonds5

About N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine

N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine (PubChem CID 47066472) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine
PubChem CID47066472
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine
SMILESBrc1cccc(OCCNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C13H12BrN5O/c14-9-2-1-3-10(6-9)20-5-4-15-12-11-13(17-7-16-11)19-8-18-12/h1-3,6-8H,4-5H2,(H2,15,16,17,18,19)
InChIKeyUQGBUOSKLCJWLC-UHFFFAOYSA-N
XLogP2.61
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7H-purin-6-ylamino)ethyl carbamate
CID 83205529
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
N'-propan-2-yl-N-(7H-purin-6-yl)ethane-1,2-diamine
CID 62664479
N-(2-methylsulfonylethyl)-7H-purin-6-amine
CID 60919261
(7H-purin-6-ylamino)methanol
CID 86209273
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
N-(3-chloro-4-methoxybutyl)-7H-purin-6-amine
CID 106242996
N-(2-benzylsulfanylethyl)-7H-purin-6-amine
CID 47174477
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
N-[2-(3-methylphenoxy)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75466655
[3,5-dihydroxy-4-[(7H-purin-6-ylamino)methyl]phenyl] hypobromite
CID 69240765

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine (CID 47066472) is N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine is Brc1cccc(OCCNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine?
The InChIKey is UQGBUOSKLCJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c14-9-2-1-3-10(6-9)20-5-4-15-12-11-13(17-7-16-11)19-8-18-12/h1-3,6-8H,4-5H2,(H2,15,16,17,18,19).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine?
N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine has a molecular weight of 334.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 47066472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).