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

C15H17ClFN3 — CID 82805536

IUPACN-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C15H17ClFN3/c1-2-7-18-10-12-6-8-19-14(20-12)9-11-4-3-5-13(16)15(11)17/h3-6,8,18H,2,7,9-10H2,1H3
InChIKeyAAWRWFIDSOWNKH-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.36
Rot. Bonds6

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

N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine (PubChem CID 82805536) has the molecular formula C15H17ClFN3 and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
PubChem CID82805536
Molecular FormulaC15H17ClFN3
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Cc2cccc(Cl)c2F)n1
InChIInChI=1S/C15H17ClFN3/c1-2-7-18-10-12-6-8-19-14(20-12)9-11-4-3-5-13(16)15(11)17/h3-6,8,18H,2,7,9-10H2,1H3
InChIKeyAAWRWFIDSOWNKH-UHFFFAOYSA-N
XLogP3.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]-N-methylmethanamine
CID 82806848
2-[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]ethanamine
CID 82807421
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62747011
N-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrimidin-4-yl]methyl]-2-methoxyethanamine
CID 63022499
N-[[2-(3-chloro-2-fluorophenoxy)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
CID 105391757
N-[[2-(methoxymethyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62746833
N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 79964002
N-[[2-[(4-chlorophenyl)sulfanylmethyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 66142645
N-[[2-(3,3-dimethylbutyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 114212057
N-[[2-(phenylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 65143640
N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]propan-1-amine
CID 11501840
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine (CID 82805536) is N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine is CCCNCc1ccnc(Cc2cccc(Cl)c2F)n1.
What is the InChIKey of N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
The InChIKey is AAWRWFIDSOWNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3/c1-2-7-18-10-12-6-8-19-14(20-12)9-11-4-3-5-13(16)15(11)17/h3-6,8,18H,2,7,9-10H2,1H3.
What are the key properties of N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine?
N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine has a molecular weight of 293.77 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-2-fluorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 82805536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).