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

C16H24ClFN2 — CID 115983027

IUPACN-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2cccc(F)c2Cl)CC1
InChIInChI=1S/C16H24ClFN2/c1-2-8-19-11-13-6-9-20(10-7-13)12-14-4-3-5-15(18)16(14)17/h3-5,13,19H,2,6-12H2,1H3
InChIKeyHPMJBGKYCSZAJT-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.69
Rot. Bonds6

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

N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (PubChem CID 115983027) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
PubChem CID115983027
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2cccc(F)c2Cl)CC1
InChIInChI=1S/C16H24ClFN2/c1-2-8-19-11-13-6-9-20(10-7-13)12-14-4-3-5-15(18)16(14)17/h3-5,13,19H,2,6-12H2,1H3
InChIKeyHPMJBGKYCSZAJT-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592212
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65318072
N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928256
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methoxyethanamine;hydrochloride
CID 156595577
1-[(2-chloro-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 112652863
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111789289
N-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55235310
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
1-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922702
N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 102856195
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813917

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (CID 115983027) is N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(Cc2cccc(F)c2Cl)CC1.
What is the InChIKey of N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is HPMJBGKYCSZAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-2-8-19-11-13-6-9-20(10-7-13)12-14-4-3-5-15(18)16(14)17/h3-5,13,19H,2,6-12H2,1H3.
What are the key properties of N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 298.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 115983027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).