(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C18H21BrNO+ — CID 6594947

IUPAC(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOc1ccc(Br)cc1C[NH2+][C@H]1CCCc2ccccc21
InChIInChI=1S/C18H20BrNO/c1-21-18-10-9-15(19)11-14(18)12-20-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-11,17,20H,4,6,8,12H2,1H3/p+1/t17-/m0/s1
InChIKeySZJOBSMKAIURNV-KRWDZBQOSA-O
MW347.28 g/mol
LogP3.60
Rot. Bonds4

About (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 6594947) has the molecular formula C18H21BrNO+ and a molecular weight of 347.28 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID6594947
Molecular FormulaC18H21BrNO+
Molecular Weight347.28 g/mol
Exact Mass346.08
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOc1ccc(Br)cc1C[NH2+][C@H]1CCCc2ccccc21
InChIInChI=1S/C18H20BrNO/c1-21-18-10-9-15(19)11-14(18)12-20-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-11,17,20H,4,6,8,12H2,1H3/p+1/t17-/m0/s1
InChIKeySZJOBSMKAIURNV-KRWDZBQOSA-O
XLogP3.60
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3-methoxyphenyl)methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 6941881
5-bromo-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771421
(2,4-dichlorophenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7320166
naphthalen-1-ylmethyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7322208
5-bromo-2-methoxy-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 9301327
1-(4-methoxy-3-methylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 54031428
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(5-bromo-2-methoxyphenyl)ethyl]hydrazine
CID 105224760
N-[(5-bromo-2-methoxyphenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 43217439
N-[(2-methoxyphenyl)methyl]-1-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 60733536
1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole
CID 22744972
4-bromo-2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63772262
1-[(5-bromo-2-fluorophenoxy)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114672636

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 6594947) is (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is COc1ccc(Br)cc1C[NH2+][C@H]1CCCc2ccccc21.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is SZJOBSMKAIURNV-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H20BrNO/c1-21-18-10-9-15(19)11-14(18)12-20-17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7,9-11,17,20H,4,6,8,12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 347.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 6594947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).