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

C16H24ClFN2 — CID 114849863

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H24ClFN2/c1-12(2)19-9-13-4-3-7-20(10-13)11-14-5-6-15(17)8-16(14)18/h5-6,8,12-13,19H,3-4,7,9-11H2,1-2H3
InChIKeyPVNPZRFMJQJLAC-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.69
Rot. Bonds5

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

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine (PubChem CID 114849863) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
PubChem CID114849863
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C16H24ClFN2/c1-12(2)19-9-13-4-3-7-20(10-13)11-14-5-6-15(17)8-16(14)18/h5-6,8,12-13,19H,3-4,7,9-11H2,1-2H3
InChIKeyPVNPZRFMJQJLAC-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
N-[[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63241176
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592901
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 104792407
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582065
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580437
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581870
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 102877030

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine (CID 114849863) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCCN(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine?
The InChIKey is PVNPZRFMJQJLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-12(2)19-9-13-4-3-7-20(10-13)11-14-5-6-15(17)8-16(14)18/h5-6,8,12-13,19H,3-4,7,9-11H2,1-2H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine?
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine has a molecular weight of 298.83 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 114849863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).