N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine

C16H22ClFN2 — CID 103038269

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(CN2CCCC(CNC3CC3)C2)cc1Cl
InChIInChI=1S/C16H22ClFN2/c17-15-8-12(3-6-16(15)18)10-20-7-1-2-13(11-20)9-19-14-4-5-14/h3,6,8,13-14,19H,1-2,4-5,7,9-11H2
InChIKeyOHXHNIYHPAVSGT-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.44
Rot. Bonds5

About N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine

N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine (PubChem CID 103038269) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
PubChem CID103038269
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(CN2CCCC(CNC3CC3)C2)cc1Cl
InChIInChI=1S/C16H22ClFN2/c17-15-8-12(3-6-16(15)18)10-20-7-1-2-13(11-20)9-19-14-4-5-14/h3,6,8,13-14,19H,1-2,4-5,7,9-11H2
InChIKeyOHXHNIYHPAVSGT-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582239
N-[[1-[(3-chlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582064
N-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62582065
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]cyclopropanamine
CID 62582223
3-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]propanoic acid
CID 81155931
N-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580078
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580437
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 62580625
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
N-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 107881931

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine (CID 103038269) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine is Fc1ccc(CN2CCCC(CNC3CC3)C2)cc1Cl.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine?
The InChIKey is OHXHNIYHPAVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2/c17-15-8-12(3-6-16(15)18)10-20-7-1-2-13(11-20)9-19-14-4-5-14/h3,6,8,13-14,19H,1-2,4-5,7,9-11H2.
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine has a molecular weight of 296.82 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 103038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).