N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine

C16H25ClN2 — CID 81149011

IUPACN-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCC1CCCN1c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-4-14-6-5-9-19(14)16-8-7-13(10-15(16)17)11-18-12(2)3/h7-8,10,12,14,18H,4-6,9,11H2,1-3H3
InChIKeyUUUVYQFBQPPNBC-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.22
Rot. Bonds5

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

N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 81149011) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID81149011
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCC1CCCN1c1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H25ClN2/c1-4-14-6-5-9-19(14)16-8-7-13(10-15(16)17)11-18-12(2)3/h7-8,10,12,14,18H,4-6,9,11H2,1-3H3
InChIKeyUUUVYQFBQPPNBC-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-ethylpyrrolidin-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 54885787
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 83218925
1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63533265
N-[[2-(2-ethylpyrrolidin-1-yl)-5-fluorophenyl]methyl]propan-2-amine
CID 54886079
N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 81149874
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 81147565
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
(1S)-1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanamine
CID 104690209
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059703
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]-N-methylethanamine
CID 104690188

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine (CID 81149011) is N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is CCC1CCCN1c1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is UUUVYQFBQPPNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-14-6-5-9-19(14)16-8-7-13(10-15(16)17)11-18-12(2)3/h7-8,10,12,14,18H,4-6,9,11H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 280.84 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81149011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).