N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine

C17H27ClN2O — CID 114853448

IUPACN-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1N1CCC(C(C)C)C1
InChIInChI=1S/C17H27ClN2O/c1-13(2)15-6-8-20(12-15)17-10-16(18)5-4-14(17)11-19-7-9-21-3/h4-5,10,13,15,19H,6-9,11-12H2,1-3H3
InChIKeyCMIUDIVCHLLENJ-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.56
Rot. Bonds7

About N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114853448) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114853448
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1N1CCC(C(C)C)C1
InChIInChI=1S/C17H27ClN2O/c1-13(2)15-6-8-20(12-15)17-10-16(18)5-4-14(17)11-19-7-9-21-3/h4-5,10,13,15,19H,6-9,11-12H2,1-3H3
InChIKeyCMIUDIVCHLLENJ-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114853476
N-[[4-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 103535869
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-4-ol
CID 114847553
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371
1-[1-[5-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853249
[4-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]morpholin-2-yl]methanol
CID 114852870
N-[[4-chloro-2-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114848658
N-[[4-chloro-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851547
N-[[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 114853445
[1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848738

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 114853448) is N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1N1CCC(C(C)C)C1.
What is the InChIKey of N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is CMIUDIVCHLLENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)15-6-8-20(12-15)17-10-16(18)5-4-14(17)11-19-7-9-21-3/h4-5,10,13,15,19H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 310.87 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114853448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).