N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine

C16H19ClFN3 — CID 114856789

IUPACN-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1ccnc(C)n1
InChIInChI=1S/C16H19ClFN3/c1-3-7-20-16(15-6-8-19-11(2)21-15)9-12-4-5-13(17)10-14(12)18/h4-6,8,10,16,20H,3,7,9H2,1-2H3
InChIKeySHMRSNVFOCMMHR-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.86
Rot. Bonds6

About N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine

N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine (PubChem CID 114856789) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
PubChem CID114856789
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC NameN-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1F)c1ccnc(C)n1
InChIInChI=1S/C16H19ClFN3/c1-3-7-20-16(15-6-8-19-11(2)21-15)9-12-4-5-13(17)10-14(12)18/h4-6,8,10,16,20H,3,7,9H2,1-2H3
InChIKeySHMRSNVFOCMMHR-UHFFFAOYSA-N
XLogP3.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chloro-2-fluorophenyl)-1-pyrimidin-4-ylethyl]propan-1-amine
CID 114855708
N-[2-(5-chloro-2-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 103048671
N-[2-(3-bromo-5-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 115531001
2-(5-chloro-2-methoxyphenyl)-N-ethyl-1-(2-methylpyrimidin-4-yl)ethanamine
CID 115530726
4-[2-(2-methylpyrimidin-4-yl)-2-(propylamino)ethyl]pyridin-2-amine
CID 115530998
N-[2-(4-chloro-2-fluorophenyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 114855297
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-pyrimidin-4-ylethanamine
CID 114855706
N-[2-(4-chloro-2-fluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 105190484
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-pyridin-2-ylethanamine
CID 114855242
N-[(2,6-difluoro-3-methylphenyl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 82803166
N-[1-(2-methylpyrimidin-4-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 115531098
N-[2-(5-bromo-3-pyridinyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine
CID 104803750

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine (CID 114856789) is N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1F)c1ccnc(C)n1.
What is the InChIKey of N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
The InChIKey is SHMRSNVFOCMMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-3-7-20-16(15-6-8-19-11(2)21-15)9-12-4-5-13(17)10-14(12)18/h4-6,8,10,16,20H,3,7,9H2,1-2H3.
What are the key properties of N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine has a molecular weight of 307.80 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-fluorophenyl)-1-(2-methylpyrimidin-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 114856789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).