N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine

C11H16ClN5 — CID 106167718

IUPACN-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine
SMILESCCC(C)(CCCl)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H16ClN5/c1-3-11(2,4-5-12)17-10-8-9(14-6-13-8)15-7-16-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyCCLLSKFUPXWXIX-UHFFFAOYSA-N
MW253.74 g/mol
LogP2.56
Rot. Bonds5

About N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine

N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine (PubChem CID 106167718) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine
PubChem CID106167718
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine
SMILESCCC(C)(CCCl)Nc1ncnc2nc[nH]c12
InChIInChI=1S/C11H16ClN5/c1-3-11(2,4-5-12)17-10-8-9(14-6-13-8)15-7-16-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyCCLLSKFUPXWXIX-UHFFFAOYSA-N
XLogP2.56
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,2-dimethylpentyl)-7H-purin-6-amine
CID 106142020
N-(3-ethyl-2-methylpentan-3-yl)-7H-purin-6-amine
CID 129151813
N-(3-ethyl-2,4-dimethylpentan-3-yl)-7H-purin-6-amine
CID 131972661
4-[(1-chloro-3-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136757492
5-bromo-N-(1-chloro-3-methylpentan-3-yl)pyrimidin-4-amine
CID 106167952
N-butyl-7H-purin-6-amine;ethane
CID 154667457
(7H-purin-6-ylamino)methanol
CID 86209273
N-(2,2-dimethoxypropyl)-7H-purin-6-amine
CID 139625079
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
iodomethane;N-methyl-7H-purin-6-amine
CID 142609463
(E)-2-propan-2-yl-4-(7H-purin-6-ylamino)but-2-en-1-ol
CID 10634231
N-(7H-purin-6-yl)hydroxylamine
CID 21876

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine (CID 106167718) is N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine is CCC(C)(CCCl)Nc1ncnc2nc[nH]c12.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine?
The InChIKey is CCLLSKFUPXWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN5/c1-3-11(2,4-5-12)17-10-8-9(14-6-13-8)15-7-16-10/h6-7H,3-5H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine?
N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine has a molecular weight of 253.74 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-7H-purin-6-amine is sourced from PubChem (CID 106167718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).