(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol

C17H24Cl2N2O2 — CID 97010622

IUPAC(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol
SMILESO[C@H](COc1c(Cl)cccc1Cl)CN1CCCN(C2CC2)CC1
InChIInChI=1S/C17H24Cl2N2O2/c18-15-3-1-4-16(19)17(15)23-12-14(22)11-20-7-2-8-21(10-9-20)13-5-6-13/h1,3-4,13-14,22H,2,5-12H2/t14-/m0/s1
InChIKeyMFCANJLOVUWZLL-AWEZNQCLSA-N
MW359.30 g/mol
LogP2.90
Rot. Bonds6

About (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol

(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol (PubChem CID 97010622) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol
PubChem CID97010622
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol
SMILESO[C@H](COc1c(Cl)cccc1Cl)CN1CCCN(C2CC2)CC1
InChIInChI=1S/C17H24Cl2N2O2/c18-15-3-1-4-16(19)17(15)23-12-14(22)11-20-7-2-8-21(10-9-20)13-5-6-13/h1,3-4,13-14,22H,2,5-12H2/t14-/m0/s1
InChIKeyMFCANJLOVUWZLL-AWEZNQCLSA-N
XLogP2.90
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 97210895
(2R)-1-(4-cyclohexylpiperazin-1-yl)-3-[4-[(2R)-3-(4-cyclohexylpiperazin-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7155116
1-(2,6-dichlorophenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020039
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124739699
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol (CID 97010622) is (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol is O[C@H](COc1c(Cl)cccc1Cl)CN1CCCN(C2CC2)CC1.
What is the InChIKey of (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol?
The InChIKey is MFCANJLOVUWZLL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2/c18-15-3-1-4-16(19)17(15)23-12-14(22)11-20-7-2-8-21(10-9-20)13-5-6-13/h1,3-4,13-14,22H,2,5-12H2/t14-/m0/s1.
What are the key properties of (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol?
(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol has a molecular weight of 359.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 97010622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).