N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine

C16H26ClNO2 — CID 104647181

IUPACN-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCCCCOc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-16(2,3)18-12-13-8-7-9-14(17)15(13)20-11-6-5-10-19-4/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyWWAOKJGXEQASIN-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.03
Rot. Bonds8

About N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 104647181) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID104647181
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCOCCCCOc1c(Cl)cccc1CNC(C)(C)C
InChIInChI=1S/C16H26ClNO2/c1-16(2,3)18-12-13-8-7-9-14(17)15(13)20-11-6-5-10-19-4/h7-9,18H,5-6,10-12H2,1-4H3
InChIKeyWWAOKJGXEQASIN-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.03
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-[(3-chloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 112610454
N-[(3-chloro-2-pent-3-ynoxyphenyl)methyl]-2-methylpropan-2-amine
CID 104805501
3-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]-N-methylpropanamide
CID 115954742
1-[2-[(tert-butylamino)methyl]-6-chlorophenoxy]propan-2-ol
CID 112610429
N-[[3-fluoro-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 112610713
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
N-[[3-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]ethanamine
CID 103409133
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
N-[[3-chloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954964
N-[(2,3-dichlorophenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17293607
1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615570
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 104647181) is N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine is COCCCCOc1c(Cl)cccc1CNC(C)(C)C.
What is the InChIKey of N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is WWAOKJGXEQASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-16(2,3)18-12-13-8-7-9-14(17)15(13)20-11-6-5-10-19-4/h7-9,18H,5-6,10-12H2,1-4H3.
What are the key properties of N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 299.84 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104647181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).