N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine

C15H18ClN3 — CID 62747011

IUPACN-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3/c1-2-7-17-11-14-6-8-18-15(19-14)10-12-4-3-5-13(16)9-12/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeyNELMNDQRYYFCFF-UHFFFAOYSA-N
MW275.78 g/mol
LogP3.22
Rot. Bonds6

About N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine

N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 62747011) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID62747011
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3/c1-2-7-17-11-14-6-8-18-15(19-14)10-12-4-3-5-13(16)9-12/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeyNELMNDQRYYFCFF-UHFFFAOYSA-N
XLogP3.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine (CID 62747011) is N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(Cc2cccc(Cl)c2)n1.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is NELMNDQRYYFCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-2-7-17-11-14-6-8-18-15(19-14)10-12-4-3-5-13(16)9-12/h3-6,8-9,17H,2,7,10-11H2,1H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 275.78 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).