N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C16H18ClN3 — CID 63388532

IUPACN-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESClCCN(Cc1ccccc1)c1ncnc2c1CCC2
InChIInChI=1S/C16H18ClN3/c17-9-10-20(11-13-5-2-1-3-6-13)16-14-7-4-8-15(14)18-12-19-16/h1-3,5-6,12H,4,7-11H2
InChIKeyLRGLHZWEOFZAJF-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.21
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 63388532) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID63388532
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC NameN-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
SMILESClCCN(Cc1ccccc1)c1ncnc2c1CCC2
InChIInChI=1S/C16H18ClN3/c17-9-10-20(11-13-5-2-1-3-6-13)16-14-7-4-8-15(14)18-12-19-16/h1-3,5-6,12H,4,7-11H2
InChIKeyLRGLHZWEOFZAJF-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)ethane-1,2-diamine
CID 62831676
N'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N'-ethylethane-1,2-diamine
CID 63766436
N-(2-bromoethyl)-N-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 80672902
2-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(propyl)amino]ethanol
CID 62832633
N'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62832825
N-benzyl-N-(2-chloroethyl)phthalazin-1-amine
CID 63388439
N-methyl-N-(pyrimidin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 138019220
N-(2-bromoethyl)-N-ethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 80673331
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 70727919
2-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(2-methoxyethyl)amino]ethanol
CID 115672547
methyl 2-[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62957317
N'-cyclobutyl-N'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)ethane-1,2-diamine
CID 102874680

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 63388532) is N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is ClCCN(Cc1ccccc1)c1ncnc2c1CCC2.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is LRGLHZWEOFZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-9-10-20(11-13-5-2-1-3-6-13)16-14-7-4-8-15(14)18-12-19-16/h1-3,5-6,12H,4,7-11H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?
N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 287.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 63388532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).