1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

C23H30BrN3 — CID 129279704

IUPAC1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN(CCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3/c1-26(21-9-7-19(24)8-10-21)15-16-27-13-11-20(12-14-27)25-23-17-22(23)18-5-3-2-4-6-18/h2-10,20,22-23,25H,11-17H2,1H3/t22-,23+/m0/s1
InChIKeyQBGWWDQBYZTGKS-XZOQPEGZSA-N
MW428.42 g/mol
LogP4.50
Rot. Bonds7

About 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (PubChem CID 129279704) has the molecular formula C23H30BrN3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
PubChem CID129279704
Molecular FormulaC23H30BrN3
Molecular Weight428.42 g/mol
Exact Mass427.16
IUPAC Name1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCN(CCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3/c1-26(21-9-7-19(24)8-10-21)15-16-27-13-11-20(12-14-27)25-23-17-22(23)18-5-3-2-4-6-18/h2-10,20,22-23,25H,11-17H2,1H3/t22-,23+/m0/s1
InChIKeyQBGWWDQBYZTGKS-XZOQPEGZSA-N
XLogP4.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (CID 129279704) is 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is CN(CCN1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The InChIKey is QBGWWDQBYZTGKS-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H30BrN3/c1-26(21-9-7-19(24)8-10-21)15-16-27-13-11-20(12-14-27)25-23-17-22(23)18-5-3-2-4-6-18/h2-10,20,22-23,25H,11-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine has a molecular weight of 428.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-N-methylanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is sourced from PubChem (CID 129279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).