3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline

C21H22BrNO — CID 22943804

IUPAC3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline
SMILESCCCOc1ccc(N[C@H](C)c2cccc3ccccc23)cc1Br
InChIInChI=1S/C21H22BrNO/c1-3-13-24-21-12-11-17(14-20(21)22)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-12,14-15,23H,3,13H2,1-2H3/t15-/m1/s1
InChIKeyVXZANBPCGNPWKV-OAHLLOKOSA-N
MW384.32 g/mol
LogP6.56
Rot. Bonds6

About 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline

3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline (PubChem CID 22943804) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline
PubChem CID22943804
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline
SMILESCCCOc1ccc(N[C@H](C)c2cccc3ccccc23)cc1Br
InChIInChI=1S/C21H22BrNO/c1-3-13-24-21-12-11-17(14-20(21)22)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-12,14-15,23H,3,13H2,1-2H3/t15-/m1/s1
InChIKeyVXZANBPCGNPWKV-OAHLLOKOSA-N
XLogP6.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-naphthalen-1-yl-4-propoxybenzamide
CID 17342647
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
3-bromo-5-methyl-N-(1-naphthalen-1-ylethyl)aniline
CID 107582351
2,5-dibromo-N-(1-naphthalen-1-ylethyl)aniline
CID 43736721
N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
N-(1-naphthalen-1-ylethyl)-1H-pyrazol-4-amine
CID 43540043
3-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]-4-propoxybenzamide
CID 17094077
N-[4-(benzylcarbamoyl)phenyl]-3-bromo-4-propoxybenzamide
CID 28639983
N-(1-naphthalen-1-ylethyl)-4-[[4-(1-naphthalen-1-ylethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)aniline
CID 67447245
4-bromo-3-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 107618729
(3-bromo-4-propoxyphenyl)-(2-chlorophenyl)methanol
CID 104661270

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline?
The IUPAC name of 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline (CID 22943804) is 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline.
What is the SMILES notation for 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline?
The canonical SMILES for 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline is CCCOc1ccc(N[C@H](C)c2cccc3ccccc23)cc1Br.
What is the InChIKey of 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline?
The InChIKey is VXZANBPCGNPWKV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22BrNO/c1-3-13-24-21-12-11-17(14-20(21)22)23-15(2)18-10-6-8-16-7-4-5-9-19(16)18/h4-12,14-15,23H,3,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline?
3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline has a molecular weight of 384.32 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline is sourced from PubChem (CID 22943804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).