1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

C24H31BrN2O — CID 175179470

IUPAC1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCCC(COc1ccc(Br)cc1)N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H31BrN2O/c1-2-21(17-28-22-10-8-19(25)9-11-22)27-14-12-20(13-15-27)26-24-16-23(24)18-6-4-3-5-7-18/h3-11,20-21,23-24,26H,2,12-17H2,1H3/t21?,23-,24+/m0/s1
InChIKeyMVTBSXKPJUEHCN-RPFBHVFUSA-N
MW443.43 g/mol
LogP5.22
Rot. Bonds8

About 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine

1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (PubChem CID 175179470) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
PubChem CID175179470
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC Name1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
SMILESCCC(COc1ccc(Br)cc1)N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H31BrN2O/c1-2-21(17-28-22-10-8-19(25)9-11-22)27-14-12-20(13-15-27)26-24-16-23(24)18-6-4-3-5-7-18/h3-11,20-21,23-24,26H,2,12-17H2,1H3/t21?,23-,24+/m0/s1
InChIKeyMVTBSXKPJUEHCN-RPFBHVFUSA-N
XLogP5.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-phenoxy-3-[4-[[(1S,2R)-2-phenylcyclopropyl]amino]piperidin-1-yl]propan-2-ol
CID 129279650
2-hydroxy-N-[3-methoxy-2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]propyl]benzamide
CID 146619957
1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129280571
4-ethyl-N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]cyclohexan-1-amine
CID 158438247
2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethanol
CID 129279856
1-[(2R)-1-(4-bromophenoxy)-3-methylbutan-2-yl]-4-methylpiperidine
CID 69361946
N-[2-(4-phenylmethoxyphenyl)cyclopropyl]azetidin-3-amine
CID 78097111
N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
CID 140818607
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129279734
3-[4-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]phenyl]-1,3-oxazinan-2-one
CID 129279660
2-(4-bromophenoxy)-1-(1-methylpiperidin-4-yl)ethanol
CID 117238916
N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine
CID 71522622

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The IUPAC name of 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine (CID 175179470) is 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine.
What is the SMILES notation for 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The canonical SMILES for 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is CCC(COc1ccc(Br)cc1)N1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
The InChIKey is MVTBSXKPJUEHCN-RPFBHVFUSA-N. The full InChI is InChI=1S/C24H31BrN2O/c1-2-21(17-28-22-10-8-19(25)9-11-22)27-14-12-20(13-15-27)26-24-16-23(24)18-6-4-3-5-7-18/h3-11,20-21,23-24,26H,2,12-17H2,1H3/t21?,23-,24+/m0/s1.
What are the key properties of 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine?
1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine has a molecular weight of 443.43 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenoxy)butan-2-yl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine is sourced from PubChem (CID 175179470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).