N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine

C13H20BrNO2 — CID 103178728

IUPACN-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
SMILESCOCCCOCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-16-7-3-8-17-9-6-15-11-12-4-2-5-13(14)10-12/h2,4-5,10,15H,3,6-9,11H2,1H3
InChIKeyMHVCNEUZDRORPN-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.59
Rot. Bonds9

About N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine

N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine (PubChem CID 103178728) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
PubChem CID103178728
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine
SMILESCOCCCOCCNCc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-16-7-3-8-17-9-6-15-11-12-4-2-5-13(14)10-12/h2,4-5,10,15H,3,6-9,11H2,1H3
InChIKeyMHVCNEUZDRORPN-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.59
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

[3-[[2-(3-methoxypropoxy)ethylamino]methyl]phenyl]methanol
CID 107230478
1-bromo-3-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179398
N-[(3-bromophenyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 103653164
N-[[3-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63057256
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662
N-[[4-[(3-bromophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63063568
N-[(3-bromophenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 103033220
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
1-(3-bromophenyl)-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 103178663
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404821
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine (CID 103178728) is N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine is COCCCOCCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine?
The InChIKey is MHVCNEUZDRORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-16-7-3-8-17-9-6-15-11-12-4-2-5-13(14)10-12/h2,4-5,10,15H,3,6-9,11H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine?
N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine has a molecular weight of 302.21 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(3-methoxypropoxy)ethanamine is sourced from PubChem (CID 103178728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).