N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one

C39H56F2N6O — CID 164955292

IUPACN-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one
SMILESCN1CCC(=NCc2ccc(F)cc2)CC1.CN1CCC(=O)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2.C13H20N2.C7H8FN.C6H11NO/c1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;8-7-3-1-6(5-9)2-4-7;1-7-4-2-6(8)3-5-7/h2-5H,6-10H2,1H3;2-6,13-14H,7-11H2,1H3;1-4H,5,9H2;2-5H2,1H3
InChIKeyBBXXHUNEZJWWRM-UHFFFAOYSA-N
MW662.91 g/mol
LogP5.93
Rot. Bonds6

About N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one

N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one (PubChem CID 164955292) has the molecular formula C39H56F2N6O and a molecular weight of 662.91 g/mol. Its IUPAC name is N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one.

Molecular Properties

Compound NameN-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one
PubChem CID164955292
Molecular FormulaC39H56F2N6O
Molecular Weight662.91 g/mol
Exact Mass662.45
IUPAC NameN-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one
SMILESCN1CCC(=NCc2ccc(F)cc2)CC1.CN1CCC(=O)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccc(F)cc1
InChIInChI=1S/C13H17FN2.C13H20N2.C7H8FN.C6H11NO/c1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;8-7-3-1-6(5-9)2-4-7;1-7-4-2-6(8)3-5-7/h2-5H,6-10H2,1H3;2-6,13-14H,7-11H2,1H3;1-4H,5,9H2;2-5H2,1H3
InChIKeyBBXXHUNEZJWWRM-UHFFFAOYSA-N
XLogP5.93
TPSA77.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one with MolForge

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Related Compounds

(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;methane;1-methylpiperidin-4-one
CID 157179730
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;dihydrochloride
CID 126650805
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
CID 160909097
CID 160909097
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-methylpiperidin-4-amine
CID 175567978
N-benzyl-1-methylsulfinylpiperidin-4-amine
CID 145040513
acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 157461053
1-cyclopropyl-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 43234139
1-methyl-N-[(4-trimethylsilylphenyl)methyl]piperidin-4-amine
CID 103437564
N-[(3-chlorophenyl)methyl]-1-methylazepan-4-amine
CID 65070501

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one?
The IUPAC name of N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one (CID 164955292) is N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one.
What is the SMILES notation for N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one?
The canonical SMILES for N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one is CN1CCC(=NCc2ccc(F)cc2)CC1.CN1CCC(=O)CC1.CN1CCC(NCc2ccccc2)CC1.NCc1ccc(F)cc1.
What is the InChIKey of N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one?
The InChIKey is BBXXHUNEZJWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2.C13H20N2.C7H8FN.C6H11NO/c1-16-8-6-13(7-9-16)15-10-11-2-4-12(14)5-3-11;1-15-9-7-13(8-10-15)14-11-12-5-3-2-4-6-12;8-7-3-1-6(5-9)2-4-7;1-7-4-2-6(8)3-5-7/h2-5H,6-10H2,1H3;2-6,13-14H,7-11H2,1H3;1-4H,5,9H2;2-5H2,1H3.
What are the key properties of N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one?
N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one has a molecular weight of 662.91 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-methylpiperidin-4-amine;(4-fluorophenyl)methanamine;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-imine;1-methylpiperidin-4-one is sourced from PubChem (CID 164955292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).