1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine

C21H22BrNO — CID 54238821

IUPAC1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine
SMILESCN(C)C(Br)CC(Oc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22BrNO/c1-23(2)21(22)15-20(17-10-4-3-5-11-17)24-19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21H,15H2,1-2H3
InChIKeyQOMTYUFPDGZAIJ-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.63
Rot. Bonds6

About 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine

1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine (PubChem CID 54238821) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine
PubChem CID54238821
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine
SMILESCN(C)C(Br)CC(Oc1cccc2ccccc12)c1ccccc1
InChIInChI=1S/C21H22BrNO/c1-23(2)21(22)15-20(17-10-4-3-5-11-17)24-19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21H,15H2,1-2H3
InChIKeyQOMTYUFPDGZAIJ-UHFFFAOYSA-N
XLogP5.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338
(1S)-N,N-dimethyl-3-[(1R)-3-naphthalen-1-yloxy-1-phenylpropoxy]-1-phenylpropan-1-amine
CID 152608744
3-naphthalen-1-yloxy-N-(1-phenylethyl)-3-thiophen-2-ylpropan-1-amine
CID 151174384
(2R,3R)-2-fluoro-N-methyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine;hydrochloride
CID 69274127
bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
CID 68591935
2-naphthalen-1-yloxypropan-1-ol
CID 13259427
3-naphthalen-1-yloxypropyl-[(1R)-1-phenylethyl]azanium
CID 2183627
3-naphthalen-1-yloxy-N-[(1S)-1-phenylethyl]propan-1-amine
CID 2183626
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 68611917
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;toluene
CID 158227741
3-naphthalen-1-yloxybutan-2-amine
CID 61353767
1-[ethoxy(methoxy)methoxy]naphthalene
CID 173038488

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine?
The IUPAC name of 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine (CID 54238821) is 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine.
What is the SMILES notation for 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine?
The canonical SMILES for 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine is CN(C)C(Br)CC(Oc1cccc2ccccc12)c1ccccc1.
What is the InChIKey of 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine?
The InChIKey is QOMTYUFPDGZAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO/c1-23(2)21(22)15-20(17-10-4-3-5-11-17)24-19-14-8-12-16-9-6-7-13-18(16)19/h3-14,20-21H,15H2,1-2H3.
What are the key properties of 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine?
1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine has a molecular weight of 384.32 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N,N-dimethyl-3-naphthalen-1-yloxy-3-phenylpropan-1-amine is sourced from PubChem (CID 54238821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).