N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine

C10H14ClN5 — CID 13285773

IUPACN-(4-chlorobutyl)-N-methyl-7H-purin-6-amine
SMILESCN(CCCCCl)c1ncnc2nc[nH]c12
InChIInChI=1S/C10H14ClN5/c1-16(5-3-2-4-11)10-8-9(13-6-12-8)14-7-15-10/h6-7H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyRRTYIYFFXQYTIX-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.81
Rot. Bonds5

About N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine

N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine (PubChem CID 13285773) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-N-methyl-7H-purin-6-amine
PubChem CID13285773
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC NameN-(4-chlorobutyl)-N-methyl-7H-purin-6-amine
SMILESCN(CCCCCl)c1ncnc2nc[nH]c12
InChIInChI=1S/C10H14ClN5/c1-16(5-3-2-4-11)10-8-9(13-6-12-8)14-7-15-10/h6-7H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyRRTYIYFFXQYTIX-UHFFFAOYSA-N
XLogP1.81
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 62593872
N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-7H-purin-6-amine
CID 45216939
N-[3-(4-methoxyphenyl)propyl]-N-methyl-7H-purin-6-amine
CID 133271373
2,3-dimethyl-N-[3-[methyl(7H-purin-6-yl)amino]propyl]pent-4-enamide
CID 154793598
3-[methyl-[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]propanoic acid
CID 119362648
N,N-bis(trimethylsilyl)-7H-purin-6-amine
CID 19910051
N,N-bis(methylamino)-7H-purin-6-amine
CID 66676633
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
N-[(3-aminophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 60877421
N-methyl-N-(oxan-2-ylmethyl)-7H-purin-6-amine
CID 47357925
N-methyl-N-[2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]ethyl]-7H-purin-6-amine
CID 141038307
N'-(2-methylpropyl)-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 55091105

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine?
The IUPAC name of N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine (CID 13285773) is N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine.
What is the SMILES notation for N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine?
The canonical SMILES for N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine is CN(CCCCCl)c1ncnc2nc[nH]c12.
What is the InChIKey of N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine?
The InChIKey is RRTYIYFFXQYTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c1-16(5-3-2-4-11)10-8-9(13-6-12-8)14-7-15-10/h6-7H,2-5H2,1H3,(H,12,13,14,15).
What are the key properties of N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine?
N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine has a molecular weight of 239.71 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 13285773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).