2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine

C13H13ClN5+ — CID 123728415

IUPAC2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
SMILESClc1nc(NCCc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C13H12ClN5/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18,19)/p+1
InChIKeySBBAPHCUEHMAKN-UHFFFAOYSA-O
MW274.74 g/mol
LogP2.08
Rot. Bonds4

About 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine

2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine (PubChem CID 123728415) has the molecular formula C13H13ClN5+ and a molecular weight of 274.74 g/mol. Its IUPAC name is 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
PubChem CID123728415
Molecular FormulaC13H13ClN5+
Molecular Weight274.74 g/mol
Exact Mass274.09
IUPAC Name2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
SMILESClc1nc(NCCc2ccccc2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C13H12ClN5/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18,19)/p+1
InChIKeySBBAPHCUEHMAKN-UHFFFAOYSA-O
XLogP2.08
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(2-phenylethyl)-7H-purin-9-ium-2,6-diamine
CID 123419618
N-(2-chloro-7H-purin-9-ium-6-yl)-2-phenoxyacetamide
CID 123835648
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
2-chloro-N-[2-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697506
2-(aminomethyl)-N-(2-phenylethyl)-7H-purin-6-amine
CID 142654616
6-(2,2-diphenylethylamino)-7H-purin-9-ium-2-carboxylic acid
CID 123354551
N-(2-phenylethyl)-1H-imidazol-5-amine
CID 23213470
3,5,6-trifluoro-N-(2-phenylethyl)pyridin-2-amine
CID 114072372
2-chloro-N-[2-(1H-indol-3-yl)ethyl]quinazolin-4-amine
CID 22692794
N-[2-(2-bromophenyl)ethyl]-2-chloroquinazolin-4-amine
CID 142747337
6-chloro-2-N,2-N-diethyl-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 62870223
6-chloro-4-N-(2-phenylethyl)-2-propylpyrimidine-4,5-diamine
CID 82459378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine?
The IUPAC name of 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine (CID 123728415) is 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine.
What is the SMILES notation for 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine?
The canonical SMILES for 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine is Clc1nc(NCCc2ccccc2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine?
The InChIKey is SBBAPHCUEHMAKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12ClN5/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17,18,19)/p+1.
What are the key properties of 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine?
2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine has a molecular weight of 274.74 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine is sourced from PubChem (CID 123728415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).