N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine

C13H20BrNO2 — CID 65369454

IUPACN-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
SMILESCCOCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C13H20BrNO2/c1-4-16-9-17-13-11(8-15-10(2)3)6-5-7-12(13)14/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeySWYBCCVPZLZWPO-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.32
Rot. Bonds7

About N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine

N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine (PubChem CID 65369454) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
PubChem CID65369454
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
SMILESCCOCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C13H20BrNO2/c1-4-16-9-17-13-11(8-15-10(2)3)6-5-7-12(13)14/h5-7,10,15H,4,8-9H2,1-3H3
InChIKeySWYBCCVPZLZWPO-UHFFFAOYSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
1-bromo-3-[4-[3-bromo-2-(ethoxymethoxy)phenyl]butyl]-2-(ethoxymethoxy)benzene
CID 164911940
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63500837
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[(2-bromophenyl)methyl]propan-2-amine chloride
CID 19629100
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62737335

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine (CID 65369454) is N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine is CCOCOc1c(Br)cccc1CNC(C)C.
What is the InChIKey of N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is SWYBCCVPZLZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-16-9-17-13-11(8-15-10(2)3)6-5-7-12(13)14/h5-7,10,15H,4,8-9H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 302.21 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 65369454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).