N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine

C15H22ClFN2 — CID 117045063

IUPACN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine
SMILESCc1cc(Cl)c(CNCCC2CCCCN2)cc1F
InChIInChI=1S/C15H22ClFN2/c1-11-8-14(16)12(9-15(11)17)10-18-7-5-13-4-2-3-6-19-13/h8-9,13,18-19H,2-7,10H2,1H3
InChIKeyXJYOACPWNLUJTL-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.41
Rot. Bonds5

About N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine

N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine (PubChem CID 117045063) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine
PubChem CID117045063
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC NameN-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine
SMILESCc1cc(Cl)c(CNCCC2CCCCN2)cc1F
InChIInChI=1S/C15H22ClFN2/c1-11-8-14(16)12(9-15(11)17)10-18-7-5-13-4-2-3-6-19-13/h8-9,13,18-19H,2-7,10H2,1H3
InChIKeyXJYOACPWNLUJTL-UHFFFAOYSA-N
XLogP3.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211084
N-[(2,4-dimethylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211094
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-piperidin-2-ylethanamine
CID 115211164
1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea;hydrochloride
CID 154903172
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210337
N-benzyl-2-piperidin-2-ylethanamine;1,3-difluoro-5-methylbenzene
CID 143196331
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-pyrrolidin-2-ylethanamine
CID 115210410
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]piperidin-4-amine
CID 115118414
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
N-(2,5-difluoro-4-methylphenyl)-2-piperidin-2-ylethanesulfonamide
CID 103586278
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
N-[(5-bromo-2-methoxyphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211100

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine?
The IUPAC name of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine (CID 117045063) is N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine.
What is the SMILES notation for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine?
The canonical SMILES for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine is Cc1cc(Cl)c(CNCCC2CCCCN2)cc1F.
What is the InChIKey of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine?
The InChIKey is XJYOACPWNLUJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-11-8-14(16)12(9-15(11)17)10-18-7-5-13-4-2-3-6-19-13/h8-9,13,18-19H,2-7,10H2,1H3.
What are the key properties of N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine?
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine has a molecular weight of 284.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine is sourced from PubChem (CID 117045063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).