1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine

C18H22BrNO — CID 63455209

IUPAC1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
SMILESCCC(NCCOc1cccc(C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-3-18(15-7-5-8-16(19)13-15)20-10-11-21-17-9-4-6-14(2)12-17/h4-9,12-13,18,20H,3,10-11H2,1-2H3
InChIKeyQPXLCSYWYYVNNJ-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.88
Rot. Bonds7

About 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine

1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine (PubChem CID 63455209) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
PubChem CID63455209
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine
SMILESCCC(NCCOc1cccc(C)c1)c1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-3-18(15-7-5-8-16(19)13-15)20-10-11-21-17-9-4-6-14(2)12-17/h4-9,12-13,18,20H,3,10-11H2,1-2H3
InChIKeyQPXLCSYWYYVNNJ-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 103082647
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
1-(3-bromophenyl)-N-[3-(2-methoxyethoxy)propyl]propan-1-amine
CID 43770902
2-methyl-N-[2-(3-methylphenoxy)ethyl]pentan-3-amine
CID 55013093
1-(3-bromophenyl)-N-(2-but-3-enoxyethyl)propan-1-amine
CID 113349211
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
2-[1-(4-methoxyphenyl)propylamino]-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 112811608

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine (CID 63455209) is 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine is CCC(NCCOc1cccc(C)c1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine?
The InChIKey is QPXLCSYWYYVNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-18(15-7-5-8-16(19)13-15)20-10-11-21-17-9-4-6-14(2)12-17/h4-9,12-13,18,20H,3,10-11H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine?
1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(3-methylphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63455209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).