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

C22H28BrN3 — CID 129279721

IUPAC1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESBrc1ccc(NCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28BrN3/c23-18-6-8-19(9-7-18)24-12-15-26-13-10-20(11-14-26)25-22-16-21(22)17-4-2-1-3-5-17/h1-9,20-22,24-25H,10-16H2/t21-,22+/m0/s1
InChIKeyVNOXGRAWDWRTEV-FCHUYYIVSA-N
MW414.39 g/mol
LogP4.47
Rot. Bonds7

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

1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (PubChem CID 129279721) has the molecular formula C22H28BrN3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
PubChem CID129279721
Molecular FormulaC22H28BrN3
Molecular Weight414.39 g/mol
Exact Mass413.15
IUPAC Name1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESBrc1ccc(NCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C22H28BrN3/c23-18-6-8-19(9-7-18)24-12-15-26-13-10-20(11-14-26)25-22-16-21(22)17-4-2-1-3-5-17/h1-9,20-22,24-25H,10-16H2/t21-,22+/m0/s1
InChIKeyVNOXGRAWDWRTEV-FCHUYYIVSA-N
XLogP4.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (CID 129279721) is 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is Brc1ccc(NCCN2CCC(N[C@@H]3C[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The InChIKey is VNOXGRAWDWRTEV-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H28BrN3/c23-18-6-8-19(9-7-18)24-12-15-26-13-10-20(11-14-26)25-22-16-21(22)17-4-2-1-3-5-17/h1-9,20-22,24-25H,10-16H2/t21-,22+/m0/s1.
What are the key properties of 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine has a molecular weight of 414.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromoanilino)ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is sourced from PubChem (CID 129279721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).