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

C17H27ClN2O — CID 81147565

IUPACN-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCOC1CCN(c2ccc(CNC(C)C)cc2Cl)CC1
InChIInChI=1S/C17H27ClN2O/c1-4-21-15-7-9-20(10-8-15)17-6-5-14(11-16(17)18)12-19-13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3
InChIKeyICPKMIPTLXZDEZ-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds6

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

N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 81147565) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
PubChem CID81147565
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine
SMILESCCOC1CCN(c2ccc(CNC(C)C)cc2Cl)CC1
InChIInChI=1S/C17H27ClN2O/c1-4-21-15-7-9-20(10-8-15)17-6-5-14(11-16(17)18)12-19-13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3
InChIKeyICPKMIPTLXZDEZ-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]ethanamine
CID 78934855
N-[[6-(4-ethoxypiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62282119
N-[[3-chloro-4-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 81149011
N-[[3-[(4-ethoxypiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 62426943
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 81143390
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 83218925
N-[[4-(4-ethoxypiperidin-1-yl)-3-methylphenyl]methyl]propan-1-amine
CID 62121726
1-[2-methoxy-4-[(propan-2-ylamino)methyl]phenyl]piperidin-4-ol
CID 84754741
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
1-[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]-N-ethylethanamine
CID 62909723
[3-bromo-4-(4-ethoxypiperidin-1-yl)phenyl]methanamine
CID 82795170

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine (CID 81147565) is N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine is CCOC1CCN(c2ccc(CNC(C)C)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is ICPKMIPTLXZDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-4-21-15-7-9-20(10-8-15)17-6-5-14(11-16(17)18)12-19-13(2)3/h5-6,11,13,15,19H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 310.87 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81147565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).