N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine

C27H32FN3O — CID 155426109

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(-c3cccc(NC4CCNCC4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H32FN3O/c1-17-21(19-14-25(28)24(16-29)27(15-19)32-3)6-4-7-22(17)23-8-5-9-26(18(23)2)31-20-10-12-30-13-11-20/h4-9,14-15,20,30-31H,10-13,16,29H2,1-3H3
InChIKeyFQQPXWOHBDMAPN-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.41
Rot. Bonds6

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine (PubChem CID 155426109) has the molecular formula C27H32FN3O and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine
PubChem CID155426109
Molecular FormulaC27H32FN3O
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine
SMILESCOc1cc(-c2cccc(-c3cccc(NC4CCNCC4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H32FN3O/c1-17-21(19-14-25(28)24(16-29)27(15-19)32-3)6-4-7-22(17)23-8-5-9-26(18(23)2)31-20-10-12-30-13-11-20/h4-9,14-15,20,30-31H,10-13,16,29H2,1-3H3
InChIKeyFQQPXWOHBDMAPN-UHFFFAOYSA-N
XLogP5.41
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine (CID 155426109) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine is COc1cc(-c2cccc(-c3cccc(NC4CCNCC4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine?
The InChIKey is FQQPXWOHBDMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O/c1-17-21(19-14-25(28)24(16-29)27(15-19)32-3)6-4-7-22(17)23-8-5-9-26(18(23)2)31-20-10-12-30-13-11-20/h4-9,14-15,20,30-31H,10-13,16,29H2,1-3H3.
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine has a molecular weight of 433.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperidin-4-amine is sourced from PubChem (CID 155426109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).