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

C16H25ClN2 — CID 81149874

IUPACN-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCCC2C(C)C)c(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-4-18-11-13-7-8-16(14(17)10-13)19-9-5-6-15(19)12(2)3/h7-8,10,12,15,18H,4-6,9,11H2,1-3H3
InChIKeyFYIIFGKOGGRCKF-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.07
Rot. Bonds5

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

N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine (PubChem CID 81149874) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
PubChem CID81149874
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC NameN-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCCC2C(C)C)c(Cl)c1
InChIInChI=1S/C16H25ClN2/c1-4-18-11-13-7-8-16(14(17)10-13)19-9-5-6-15(19)12(2)3/h7-8,10,12,15,18H,4-6,9,11H2,1-3H3
InChIKeyFYIIFGKOGGRCKF-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81148572
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
2-[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]ethanamine
CID 81165721
3-[1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81148737
1-[2-chloro-4-(ethylaminomethyl)phenyl]piperidine-2-carboxamide
CID 81148490
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
CID 81148887
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
N-[[4-(2-propan-2-ylpyrrolidin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 81247593
N-[[3-chloro-4-(2,3-dihydroindol-1-yl)phenyl]methyl]ethanamine
CID 81149063
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine (CID 81149874) is N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCCC2C(C)C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is FYIIFGKOGGRCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-4-18-11-13-7-8-16(14(17)10-13)19-9-5-6-15(19)12(2)3/h7-8,10,12,15,18H,4-6,9,11H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 280.84 g/mol, XLogP of 4.07, 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-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 81149874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).