N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

C17H27ClN2O — CID 106864159

IUPACN-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(C)cc2Cl)C1
InChIInChI=1S/C17H27ClN2O/c1-14-5-6-16(17(18)10-14)13-20-8-3-4-15(12-20)11-19-7-9-21-2/h5-6,10,15,19H,3-4,7-9,11-13H2,1-2H3
InChIKeyBBXBLMGSLLKQHS-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.10
Rot. Bonds7

About N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine

N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (PubChem CID 106864159) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
PubChem CID106864159
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC NameN-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCCN(Cc2ccc(C)cc2Cl)C1
InChIInChI=1S/C17H27ClN2O/c1-14-5-6-16(17(18)10-14)13-20-8-3-4-15(12-20)11-19-7-9-21-2/h5-6,10,15,19H,3-4,7-9,11-13H2,1-2H3
InChIKeyBBXBLMGSLLKQHS-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62592731
N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591485
N-[[1-[(4-iodophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 65479448
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610
N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591849
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592371
2-methoxy-N-[[1-[(6-methoxy-2-pyridinyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 63987091
3-(2-chloroethyl)-1-[(2-chloro-4-methylphenyl)methyl]pyrrolidine
CID 106869928
2-methoxy-N-[[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 55259133
1-[2-[3-[(2-methoxyethylamino)methyl]piperidin-1-yl]ethyl]pyridin-2-one
CID 82898983
N-[[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]propan-2-amine
CID 63241176

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine (CID 106864159) is N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCCN(Cc2ccc(C)cc2Cl)C1.
What is the InChIKey of N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is BBXBLMGSLLKQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-14-5-6-16(17(18)10-14)13-20-8-3-4-15(12-20)11-19-7-9-21-2/h5-6,10,15,19H,3-4,7-9,11-13H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine?
N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 310.87 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106864159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).