N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H28ClNO — CID 63487208

IUPACN-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCCCC(C)COc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-6-7-13(2)12-20-16-9-8-15(18)10-14(16)11-19-17(3,4)5/h8-10,13,19H,6-7,11-12H2,1-5H3
InChIKeyMSXYVEVYOUMLMI-UHFFFAOYSA-N
MW297.87 g/mol
LogP5.04
Rot. Bonds7

About N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63487208) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63487208
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCCCC(C)COc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-6-7-13(2)12-20-16-9-8-15(18)10-14(16)11-19-17(3,4)5/h8-10,13,19H,6-7,11-12H2,1-5H3
InChIKeyMSXYVEVYOUMLMI-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.87
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-methoxy-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63485491
N-[[5-chloro-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 63501502
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 63056712
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17289160
N-[[3-fluoro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115955221
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721823
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878
N-[[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056881
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
2-methyl-N-[[2-methyl-6-(2-methylpentoxy)-3-pyridinyl]methyl]propan-2-amine
CID 103285420

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63487208) is N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine is CCCC(C)COc1ccc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is MSXYVEVYOUMLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-6-7-13(2)12-20-16-9-8-15(18)10-14(16)11-19-17(3,4)5/h8-10,13,19H,6-7,11-12H2,1-5H3.
What are the key properties of N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63487208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).